2-[(1R,2S)-2-(2-methylphenyl)cyclohexyl]sulfanylacetic acid

C15H20O2S — CID 125464126

IUPAC2-[(1R,2S)-2-(2-methylphenyl)cyclohexyl]sulfanylacetic acid
SMILESCc1ccccc1[C@@H]1CCCC[C@H]1SCC(=O)O
InChIInChI=1S/C15H20O2S/c1-11-6-2-3-7-12(11)13-8-4-5-9-14(13)18-10-15(16)17/h2-3,6-7,13-14H,4-5,8-10H2,1H3,(H,16,17)/t13-,14+/m0/s1
InChIKeyGACYUURDKLFKEU-UONOGXRCSA-N
MW264.39 g/mol
LogP3.84
Rot. Bonds4

About 2-[(1R,2S)-2-(2-methylphenyl)cyclohexyl]sulfanylacetic acid

2-[(1R,2S)-2-(2-methylphenyl)cyclohexyl]sulfanylacetic acid (PubChem CID 125464126) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-[(1R,2S)-2-(2-methylphenyl)cyclohexyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(1R,2S)-2-(2-methylphenyl)cyclohexyl]sulfanylacetic acid
PubChem CID125464126
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name2-[(1R,2S)-2-(2-methylphenyl)cyclohexyl]sulfanylacetic acid
SMILESCc1ccccc1[C@@H]1CCCC[C@H]1SCC(=O)O
InChIInChI=1S/C15H20O2S/c1-11-6-2-3-7-12(11)13-8-4-5-9-14(13)18-10-15(16)17/h2-3,6-7,13-14H,4-5,8-10H2,1H3,(H,16,17)/t13-,14+/m0/s1
InChIKeyGACYUURDKLFKEU-UONOGXRCSA-N
XLogP3.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1S,2R)-2-(4-methoxyphenyl)cyclohexyl]sulfanylacetic acid
CID 125464157
trans-(1R,2S)-2-(2-methylphenyl)cyclohexan-1-ol
CID 11263979
2-[2-(2,5-dimethylphenyl)sulfanylcyclohexyl]sulfanylacetic acid
CID 19000492
trans-(1R,2S)-N,N-dimethyl-2-(2-methylphenyl)cyclohexan-1-amine
CID 97356100
2-(2-ethylcyclohexyl)sulfanylacetic acid
CID 63862645
2-(3,4-dihydro-2H-thiochromen-4-ylsulfanyl)acetic acid
CID 59790427
2-[(4R)-4-(2-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 125482464
1-cyclopentyl-3-(2-methylphenyl)sulfanylpropan-2-one
CID 66095879
4-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid
CID 124564407
[(2R)-2-(aminomethyl)piperidin-1-yl]-[(1S,2R)-2-(2-methylphenyl)cyclopropyl]methanone
CID 124573529
(3R,4S)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 133131957
3-[[2-(2-methylphenyl)cyclopropanecarbonyl]amino]butanoic acid
CID 119221223

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-(2-methylphenyl)cyclohexyl]sulfanylacetic acid?
The IUPAC name of 2-[(1R,2S)-2-(2-methylphenyl)cyclohexyl]sulfanylacetic acid (CID 125464126) is 2-[(1R,2S)-2-(2-methylphenyl)cyclohexyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(1R,2S)-2-(2-methylphenyl)cyclohexyl]sulfanylacetic acid?
The canonical SMILES for 2-[(1R,2S)-2-(2-methylphenyl)cyclohexyl]sulfanylacetic acid is Cc1ccccc1[C@@H]1CCCC[C@H]1SCC(=O)O.
What is the InChIKey of 2-[(1R,2S)-2-(2-methylphenyl)cyclohexyl]sulfanylacetic acid?
The InChIKey is GACYUURDKLFKEU-UONOGXRCSA-N. The full InChI is InChI=1S/C15H20O2S/c1-11-6-2-3-7-12(11)13-8-4-5-9-14(13)18-10-15(16)17/h2-3,6-7,13-14H,4-5,8-10H2,1H3,(H,16,17)/t13-,14+/m0/s1.
What are the key properties of 2-[(1R,2S)-2-(2-methylphenyl)cyclohexyl]sulfanylacetic acid?
2-[(1R,2S)-2-(2-methylphenyl)cyclohexyl]sulfanylacetic acid has a molecular weight of 264.39 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-(2-methylphenyl)cyclohexyl]sulfanylacetic acid is sourced from PubChem (CID 125464126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).