1.0
2010-04-08 22:07:58 UTC
2019-11-26 03:02:15 UTC
FDB008196
(R)-1-Isothiocyanato-3-(methylsulfinyl)propane
Occurs in crucifer seeds. (R)-1-Isothiocyanato-3-(methylsulfinyl)propane is found in brassicas.
1-(8-aminooctyl)-4-phenyl-2-azetidinone
C5H9NOS2
163.261
163.012555295
1-isothiocyanato-3-methanesulfinylpropane
iberin
37791-20-1
CS(=O)CCCN=C=S
InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3
LELAOEBVZLPXAZ-UHFFFAOYSA-N
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).
Sulfoxides
Organic compounds
Organosulfur compounds
Sulfoxides
Aliphatic acyclic compounds
Hydrocarbon derivatives
Isothiocyanates
Organic oxides
Organonitrogen compounds
Organopnictogen compounds
Propargyl-type 1,3-dipolar organic compounds
Sulfinyl compounds
Aliphatic acyclic compound
Hydrocarbon derivative
Isothiocyanate
Organic 1,3-dipolar compound
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organopnictogen compound
Propargyl-type 1,3-dipolar organic compound
Sulfinyl compound
Sulfoxide
logp
0.69
logs
-1.75
solubility
2.87e+00 g/l
logp
-0.3
pka_strongest_basic
-3.8
iupac
1-isothiocyanato-3-methanesulfinylpropane
average_mass
163.261
mono_mass
163.012555295
smiles
CS(=O)CCCN=C=S
formula
C5H9NOS2
inchi
InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3
inchikey
LELAOEBVZLPXAZ-UHFFFAOYSA-N
polar_surface_area
29.43
refractivity
44.92
polarizability
17.16
rotatable_bond_count
4
acceptor_count
2
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
19691
Specdb::CMs
158227
Specdb::MsIr
2365
Specdb::MsIr
2366
Specdb::NmrOneD
67692
Specdb::NmrOneD
67693
Specdb::NmrOneD
67694
Specdb::NmrOneD
67695
Specdb::NmrOneD
67696
Specdb::NmrOneD
67697
Specdb::NmrOneD
67698
Specdb::NmrOneD
67699
Specdb::NmrOneD
67700
Specdb::NmrOneD
67701
Specdb::NmrOneD
67702
Specdb::NmrOneD
67703
Specdb::NmrOneD
67704
Specdb::NmrOneD
67705
Specdb::NmrOneD
67706
Specdb::NmrOneD
67707
Specdb::NmrOneD
67708
Specdb::NmrOneD
67709
Specdb::NmrOneD
67710
Specdb::NmrOneD
67711
Specdb::MsMs
83781
Specdb::MsMs
83782
Specdb::MsMs
83783
Specdb::MsMs
145461
Specdb::MsMs
145462
Specdb::MsMs
145463
Specdb::MsMs
2443015
Specdb::MsMs
2443016
Specdb::MsMs
2443017
Specdb::MsMs
2519702
Specdb::MsMs
2519703
Specdb::MsMs
2519704
Anatidae
Type 1
specific
Anatidae
8830
Beefalo
Type 1
specific
Bos taurus X Bison bison
297284
Bison
Type 1
specific
Bison bison
9901
Brassicas
Unknown
generic
3705
Buffalo
Type 1
specific
Bubalus bubalis
89462
Cattle (Beef, Veal)
Type 1
specific
Bos taurus
9913
Chicken
Type 1
specific
Gallus gallus
9031
Columbidae (Dove, Pigeon)
Type 1
specific
Columbidae
8930
Deer
Type 1
specific
Cervidae
9850
Domestic goat
Type 1
specific
Capra aegagrus hircus
9925
Domestic pig
Type 1
specific
Sus scrofa domestica
9825
Elk
Type 1
specific
Cervus canadensis
1574408
Emu
Type 1
specific
Dromaius novaehollandiae
8790
European rabbit
Type 1
specific
Oryctolagus
9984
Greylag goose
Type 1
specific
Anser anser
8843
Guinea hen
Type 1
specific
Numida meleagris
8996
Horse
Type 1
specific
Equus caballus
9796
Mallard duck
Type 1
specific
Anas platyrhynchos
8839
Mountain hare
Type 1
specific
Lepus timidus
62621
Mule deer
Type 1
specific
Odocoileus
9871
Ostrich
Type 1
specific
Struthio camelus
8801
Pheasant
Type 1
specific
Phasianus colchicus
9054
Quail
Type 1
specific
Phasianidae
9005
Rabbit
Type 1
specific
Leporidae
9979
Rock ptarmigan
Type 1
specific
Lagopus muta
64668
Sheep (Mutton, Lamb)
Type 1
specific
Ovis aries
9940
Squab
Type 1
specific
Columba
8931
Turkey
Type 1
specific
Meleagris gallopavo
9103
Velvet duck
Type 1
specific
Melanitta fusca
371864
Wild boar
Type 1
specific
Sus scrofa
9823