1.0
2010-04-08 22:09:57 UTC
2019-11-26 03:06:01 UTC
FDB012037
S-Propyl thioacetate
Flavouring ingredient
Acetic acid, thio-, s-propyl ester
Ethanethioic acid, s-propyl ester
FEMA 3385
N-propyl thio acetate
Propyl thioacetate
Propyl thiolacetate
S-n-propylthioacetate
S-propyl ethanethioate
S-Propyl thioacetate
C5H10OS
118.197
118.045235632
1-(propylsulfanyl)ethan-1-one
1-(propylsulfanyl)ethanone
2307-10-0
CCCSC(C)=O
InChI=1S/C5H10OS/c1-3-4-7-5(2)6/h3-4H2,1-2H3
SBWFWBJCYMBZEY-UHFFFAOYSA-N
belongs to the class of organic compounds known as thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S).
Thioesters
Organic compounds
Organic acids and derivatives
Thiocarboxylic acids and derivatives
Thioesters
Aliphatic acyclic compounds
Carbonyl compounds
Carbothioic S-esters
Carboxylic acids and derivatives
Hydrocarbon derivatives
Organic oxides
Sulfenyl compounds
Aliphatic acyclic compound
Carbonyl group
Carbothioic s-ester
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Organosulfur compound
Sulfenyl compound
Thiocarboxylic acid ester
logp
1.74
logs
-1.35
solubility
5.32e+00 g/l
logp
1.45
pka_strongest_basic
-6
iupac
1-(propylsulfanyl)ethan-1-one
average_mass
118.197
mono_mass
118.045235632
smiles
CCCSC(C)=O
formula
C5H10OS
inchi
InChI=1S/C5H10OS/c1-3-4-7-5(2)6/h3-4H2,1-2H3
inchikey
SBWFWBJCYMBZEY-UHFFFAOYSA-N
polar_surface_area
17.07
refractivity
33.03
polarizability
13.26
rotatable_bond_count
3
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
24124
Specdb::CMs
29443
Specdb::CMs
101425
Specdb::CMs
174281
Specdb::MsIr
6311
Specdb::MsIr
6312
Specdb::NmrOneD
123318
Specdb::NmrOneD
123319
Specdb::NmrOneD
123320
Specdb::NmrOneD
123321
Specdb::NmrOneD
123322
Specdb::NmrOneD
123323
Specdb::NmrOneD
123324
Specdb::NmrOneD
123325
Specdb::NmrOneD
123326
Specdb::NmrOneD
123327
Specdb::NmrOneD
123328
Specdb::NmrOneD
123329
Specdb::NmrOneD
123330
Specdb::NmrOneD
123331
Specdb::NmrOneD
123332
Specdb::NmrOneD
123333
Specdb::NmrOneD
123334
Specdb::NmrOneD
123335
Specdb::NmrOneD
123336
Specdb::NmrOneD
123337
Specdb::MsMs
61866
Specdb::MsMs
61867
Specdb::MsMs
61868
Specdb::MsMs
118488
Specdb::MsMs
118489
Specdb::MsMs
118490
Specdb::MsMs
2794913
Specdb::MsMs
2794914
Specdb::MsMs
2794915
Specdb::MsMs
2884634
Specdb::MsMs
2884635
Specdb::MsMs
2884636
HMDB33856
#<Reference:0x0000555675f57cd0>
Garden onion
Type 1
specific
Allium cepa
4679
garlic
green
onion
sulfurous