1-(Mercaptomethyl)cyclopropaneacetic acid

C₆H₁₀O₂SCAS 162515-68-6146.20 g/mol

Open in Covalent MOL file

Carboxylic acid Thiol

Properties

Molecular formula: C₆H₁₀O₂S
Molar mass: 146.20 g/mol
Exact mass: 146.0402 Da
logP: 1.17Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 3

Hazards

Danger

H302 Harmful if swallowedAcute toxicity, oral
H312 Harmful in contact with skinAcute toxicity, dermal
H314 Causes severe skin burns and eye damageSkin corrosion/irritation
H317 May cause an allergic skin reactionSensitization, Skin
H411 Toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 607-540-00-1), via PubChem.

Precautionary statements

P260, P261, P264, P270, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P391, P405, P501

Identifiers

CAS number

162515-68-6

SMILES

O=C(O)CC1(CS)CC1

InChIKey

VFAXPOVKNPTBTM-UHFFFAOYSA-N

InChI

InChI=1S/C6H10O2S/c7-5(8)3-6(4-9)1-2-6/h9H,1-4H2,(H,7,8)

Weigh it out

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

Names and synonyms

4 names

Cyclopropaneacetic acid, 1-(mercaptomethyl)-
[1-(Mercaptomethyl)cyclopropyl]acetic acid
1-(Sulfanylmethyl)cyclopropaneacetic acid
2-[1-(Sulfanylmethyl)cyclopropyl]acetic acid

Work with 1-(Mercaptomethyl)cyclopropaneacetic acid

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

1,1-Cyclopentanediacetic acid16713-66-958 % similar Cyclohexanediacetic acid4355-11-756 % similar 3,3-Dimethylbutanoic acid1070-83-348 % similar Methyl 1-(mercaptomethyl)cyclopropaneacetate152922-73-147 % similar Gabapentin60142-96-347 % similar 1-Adamantaneacetic acid4942-47-647 % similar 3,3,3-Trifluoropropionic acid2516-99-644 % similar 1,1-Cyclohexanediacetic acid monoamide99189-60-344 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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