Methyl (2-furfurylthio)acetate

C8H10O3SCAS 108499-33-8186.23 g/mol

Open in Covalent MOL file
OOSO
EsterSulfide

Properties

Molecular formula
C8H10O3S
Molar mass
186.23 g/mol
Exact mass
186.0351 Da
logP
1.69Crippen estimate
Polar surface area
39.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 5 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
108499-33-8
SMILES
COC(=O)CSCC1=CC=CO1
InChIKey
XPVNCXPHDABNLE-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O3S/c1-10-8(9)6-12-5-7-3-2-4-11-7/h2-4H,5-6H2,1H3

Weigh it out

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

Work with Methyl (2-furfurylthio)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

Methyl 3-(furfurylthio)propionate94278-26-974 % similar Ethyl 3-(furfurylthio)propionate94278-27-056 % similar Difurfuryl sulfide13678-67-653 % similar 1,1'-Dimethyl 2,2'-thiobis(acetate)16002-29-250 % similar Furfurylthiol acetate13678-68-749 % similar Furfuryl thiopropionate59020-85-847 % similar Furfuryl propanoate623-19-847 % similar Methyl 2-(phenylthio)acetate17277-58-646 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Xylenesulfonic acid25321-41-9 Methyl toluenesulfonate28804-47-9 Ethyl benzenesulfonate515-46-8 2,5-Dimethylbenzenesulfonic acid609-54-1 Methyl p-toluenesulfonate80-48-8 2,4-Dimethylbenzenesulfonic acid88-61-9 4-Ethylbenzenesulfonic acid98-69-1

Elsewhere

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