1.0
2010-04-08 22:12:16 UTC
2015-07-20 23:26:05 UTC
FDB016148
S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate
Flavouring agent
2,5-Dimethyl-3-(thioisovaleryl)furan
2,5-Dimethyl-3-thioisovaleryl furan
2,5-Dimethyl-3-thioisovalerylfuran
3-(Isovalerylthio)-2,5-dimethylfuran
FEMA 3482
Isovaleric acid, thio-, S-2,5-dimethyl-3-furyl ester
S-(2,5-Dimethyl-3-furanyl) 3-methylbutanethioate
S-(2,5-Dimethyl-3-furyl) 3-methylbutanethioate
S-(2,5-Dimethyl-3-furyl) thioisovalerate
C11H16O2S
212.309
212.087100446
1-[(2,5-dimethylfuran-3-yl)sulfanyl]-3-methylbutan-1-one
1-[(2,5-dimethylfuran-3-yl)sulfanyl]-3-methylbutan-1-one
55764-28-8
CC(C)CC(=O)SC1=C(C)OC(C)=C1
InChI=1S/C11H16O2S/c1-7(2)5-11(12)14-10-6-8(3)13-9(10)4/h6-7H,5H2,1-4H3
XFNLWIPNTYNNJX-UHFFFAOYSA-N
belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
Aryl thioethers
Organic compounds
Organosulfur compounds
Thioethers
Aryl thioethers
Aromatic heteromonocyclic compounds
Carbonyl compounds
Carbothioic S-esters
Carboxylic acids and derivatives
Fatty acyl thioesters
Furans
Heteroaromatic compounds
Hydrocarbon derivatives
Organic oxides
Oxacyclic compounds
Sulfenyl compounds
Thioesters
Aromatic heteromonocyclic compound
Aryl thioether
Carbonyl group
Carbothioic s-ester
Carboxylic acid derivative
Fatty acyl thioester
Furan
Heteroaromatic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organoheterocyclic compound
Organooxygen compound
Oxacycle
Sulfenyl compound
Thiocarboxylic acid ester
Thiocarboxylic acid or derivatives
logp
3.09
logs
-3.63
solubility
4.97e-02 g/l
logp
3.03
pka_strongest_basic
-2.7
iupac
1-[(2,5-dimethylfuran-3-yl)sulfanyl]-3-methylbutan-1-one
average_mass
212.309
mono_mass
212.087100446
smiles
CC(C)CC(=O)SC1=C(C)OC(C)=C1
formula
C11H16O2S
inchi
InChI=1S/C11H16O2S/c1-7(2)5-11(12)14-10-6-8(3)13-9(10)4/h6-7H,5H2,1-4H3
inchikey
XFNLWIPNTYNNJX-UHFFFAOYSA-N
polar_surface_area
30.21
refractivity
60.22
polarizability
23.92
rotatable_bond_count
4
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
11519
Specdb::CMs
146042
Specdb::MsMs
98043
Specdb::MsMs
98044
Specdb::MsMs
98045
Specdb::MsMs
162873
Specdb::MsMs
162874
Specdb::MsMs
162875
Specdb::MsMs
2454697
Specdb::MsMs
2454698
Specdb::MsMs
2454699
Specdb::MsMs
2484231
Specdb::MsMs
2484232
Specdb::MsMs
2484233
HMDB37153
#<Reference:0x0000555675578db8>
roasted