Showing Compound Hirsutin (FDB014717)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:26 UTC

Update date

2015-07-20 23:10:40 UTC

Primary ID

FDB014717

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Hirsutin

Description

Hirsutin, also known as 8-meso-octyl-NCS, belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). Based on a literature review a significant number of articles have been published on Hirsutin.

CAS Number

31456-68-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
(R)-8-Methylsulfinyloctyl isothiocyanate	HMDB
1-isothiocyanato-8-(Methylsulfinyl)octane	HMDB
1-Isothiocyanato-8-(methylsulfinyl)octane	db_source
8-(Methylsulfinyl)octyl isothiocyanate	HMDB
8-(Methylsulfinyl)octyl isothiocyanic acid	Generator
8-(Methylsulphinyl)octyl isothiocyanate	Generator
8-(Methylsulphinyl)octyl isothiocyanic acid	Generator
8-MeSO-octyl-NCS	ChEBI
8-Methylsulfinoctyl isothiocyanate	MeSH, HMDB
8-Methylsulfinyloctyl isothiocyanate	ChEBI

Showing 1 to 10 of 17 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	3.14	ALOGPS
logP	2	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.43 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	67.97 m³·mol⁻¹	ChemAxon
Polarizability	27.59 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H19NOS2

IUPAC name

1-isothiocyanato-8-methanesulfinyloctane

InChI Identifier

InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3

InChI Key

BCRXKWOQVFKZAG-UHFFFAOYSA-N

Isomeric SMILES

CS(=O)CCCCCCCCN=C=S

Average Molecular Weight

233.394

Monoisotopic Molecular Weight

233.090805615

Classification

Description

Belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Sulfoxides

Sub Class

Not Available

Direct Parent

Sulfoxides

Alternative Parents

Substituents

Sulfoxide
Isothiocyanate
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfinyl compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Food

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Bp0.3 122°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 51.46%; H 8.20%; N 6.00%; O 6.85%; S 27.48%	DFC
Melting Point	Not Available
Optical Rotation	[a]23D -47 (c, 0.073 in MeOH)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Hirsutin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03dl-9400000000-0b34ac95a923c3977377	Spectrum
Predicted GC-MS	Hirsutin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Hirsutin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-01c0-4930000000-d8b9f17863363e342e47	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-001i-0890000000-b1741e582d055bfdc509	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-001i-0890000000-dc3a4a105a0080a47829	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-1690000000-017926d265914eb6ca68	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0059-3920000000-41913385715d32e8e284	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bt9-9600000000-5bda8eb1612875afe338	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03e9-9140000000-20dc020d42f9fa0cb139	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-9000000000-80fdd972982ca602dc23	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fr-9000000000-cf464db7c5516b81244e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-2690000000-ba374266b52a2df9cbd2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02mj-9500000000-50d29aca35f2d34fc696	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9100000000-c6cd13d533a94c26233f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01q9-9060000000-cbab0490df1971fdf3e6	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03e9-9040000000-1f67dc4a2025a12cd8f4	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ox-9000000000-ff28361f7d78d3c1619e	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7970426

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

9794659

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35923

CRC / DFC (Dictionary of Food Compounds) ID

LBC60-X:JVF78-L

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00000138

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Show entries

Search:

Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Hirsutin (FDB014717)

Structure for FDB014717 (Hirsutin)