Methyl 3-(furfurylthio)propionate

C9H12O3SCAS 94278-26-9200.25 g/mol

Open in Covalent MOL file
OOSO
EsterSulfide

Properties

Molecular formula
C9H12O3S
Molar mass
200.25 g/mol
Exact mass
200.0507 Da
logP
2.08Crippen estimate
Polar surface area
39.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

Aggregated from 12 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
94278-26-9
SMILES
COC(=O)CCSCc1ccco1
InChIKey
MXXNUXUTQGTBGJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O3S/c1-11-9(10)4-6-13-7-8-3-2-5-12-8/h2-3,5H,4,6-7H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names
  • Methyl 3-[(2-furanylmethyl)thio]propanoate
  • Propanoic acid, 3-[(2-furanylmethyl)thio]-, methyl ester

Work with Methyl 3-(furfurylthio)propionate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl (2-furfurylthio)acetate108499-33-874 % similar Ethyl 3-(furfurylthio)propionate94278-27-071 % similar Dimethyl 3,3′-thiodipropionate4131-74-253 % similar Difurfuryl sulfide13678-67-650 % similar Furfurylthiol acetate13678-68-747 % similar Ethyl 2-furanpropanoate10031-90-046 % similar Dimethyl 3,3'-dithiobispropionate15441-06-245 % similar Furfuryl thiopropionate59020-85-844 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-[(4-Methylphenyl)sulfonyl]ethanol22381-54-0 2,4,6-Trimethylbenzenesulfonic acid3453-83-6 Ethyl p-toluenesulfonate80-40-0

Elsewhere

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