Methyl 1-(mercaptomethyl)cyclopropaneacetate

C₇H₁₂O₂SCAS 152922-73-1160.23 g/mol

Open in Covalent MOL file

Ester Thiol

Properties

Molecular formula: C₇H₁₂O₂S
Molar mass: 160.23 g/mol
Exact mass: 160.0558 Da
logP: 1.26Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

152922-73-1

SMILES

COC(=O)CC1(CS)CC1

InChIKey

JRHLVNAWLWIHDN-UHFFFAOYSA-N

InChI

InChI=1S/C7H12O2S/c1-9-6(8)4-7(5-10)2-3-7/h10H,2-5H2,1H3

Weigh it out

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

Names and synonyms

4 names

Cyclopropaneacetic acid, 1-(mercaptomethyl)-, methyl ester
Methyl 2-[1-(mercaptomethyl)cyclopropyl]acetate
Methyl [1-(Mercaptomethyl)cyclopropyl]acetate
1-(Mercaptomethyl)cyclopropaneacetic acid methyl ester

Work with Methyl 1-(mercaptomethyl)cyclopropaneacetate

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 thioglycolate2365-48-248 % similar 1-(Mercaptomethyl)cyclopropaneacetic acid162515-68-647 % similar Methyl 3-mercaptopropionate2935-90-245 % similar Trimethyl citrate1587-20-844 % similar Dimethyl succinate106-65-043 % similar Dimethyl malonate108-59-843 % similar Methyl 3,3-dimethyl-4-pentenoate63721-05-142 % similar Dimethyl glutarate1119-40-041 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook