chempirical

Furfurylthiol acetate

C7H8O2SCAS 13678-68-7156.20 g/mol

Open in Covalent MOL file
OSO
Sulfide

Properties

Molecular formula
C7H8O2S
Molar mass
156.20 g/mol
Exact mass
156.0245 Da
Boiling point
90–92 °C (at 12 Torr)
logP
2.06Crippen estimate
Polar surface area
30.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 1,503 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
13678-68-7
SMILES
CC(=O)SCc1ccco1
InChIKey
LQOUTUIIYXYBQW-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O2S/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3

Weigh it out

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Names and synonyms

5 names
  • Ethanethioic acid, S-(2-furanylmethyl) ester
  • Acetic acid, thio-, S-furfuryl ester
  • 2-Furanmethanethiol, acetate
  • S-(2-Furanylmethyl)thioacetate
  • Furfuryl thioacetate

Work with Furfurylthiol acetate

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

Furfuryl thiopropionate59020-85-861 % similar Difurfuryl sulfide13678-67-652 % similar Difurfuryl disulfide4437-20-152 % similar 2-[(Methylthio)methyl]furan1438-91-152 % similar Methyl (2-furfurylthio)acetate108499-33-849 % similar Furfuryl methyl disulfide57500-00-249 % similar Furfural acetate623-17-647 % similar 2-[[(1-Methylethyl)thio]methyl]furan1883-78-947 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Methyl (2-thienyl)acetate19432-68-9 5-Ethyl-thiophene-2-carboxylic acid23229-72-3 Ethyl 2-thiophenecarboxylate2810-04-0 Methyl phenyl sulfone3112-85-4 4,5-Dimethyl-2-thiophenecarboxylic acid40808-24-0 3-(Acetylthio)-2-methylfuran55764-25-5 Ethyl 3-thiophenecarboxylate5751-80-4 Methyl 3-thiopheneacetate58414-52-1

Elsewhere

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