2-[(1S,2R)-2-(4-methoxyphenyl)cyclohexyl]sulfanylacetic acid

C15H20O3S — CID 125464157

IUPAC2-[(1S,2R)-2-(4-methoxyphenyl)cyclohexyl]sulfanylacetic acid
SMILESCOc1ccc([C@H]2CCCC[C@@H]2SCC(=O)O)cc1
InChIInChI=1S/C15H20O3S/c1-18-12-8-6-11(7-9-12)13-4-2-3-5-14(13)19-10-15(16)17/h6-9,13-14H,2-5,10H2,1H3,(H,16,17)/t13-,14+/m1/s1
InChIKeyNBGPYCWQZALPNK-KGLIPLIRSA-N
MW280.39 g/mol
LogP3.54
Rot. Bonds5

About 2-[(1S,2R)-2-(4-methoxyphenyl)cyclohexyl]sulfanylacetic acid

2-[(1S,2R)-2-(4-methoxyphenyl)cyclohexyl]sulfanylacetic acid (PubChem CID 125464157) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-[(1S,2R)-2-(4-methoxyphenyl)cyclohexyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(1S,2R)-2-(4-methoxyphenyl)cyclohexyl]sulfanylacetic acid
PubChem CID125464157
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name2-[(1S,2R)-2-(4-methoxyphenyl)cyclohexyl]sulfanylacetic acid
SMILESCOc1ccc([C@H]2CCCC[C@@H]2SCC(=O)O)cc1
InChIInChI=1S/C15H20O3S/c1-18-12-8-6-11(7-9-12)13-4-2-3-5-14(13)19-10-15(16)17/h6-9,13-14H,2-5,10H2,1H3,(H,16,17)/t13-,14+/m1/s1
InChIKeyNBGPYCWQZALPNK-KGLIPLIRSA-N
XLogP3.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 91536738
1-methoxy-4-[2-(4-methoxyphenyl)cyclohexyl]benzene
CID 101244821
2-[(1R,2S)-2-(2-methylphenyl)cyclohexyl]sulfanylacetic acid
CID 125464126
methyl 2-[2-(4-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetate
CID 19000435
1-methoxy-4-[(1S,2R)-2-methoxycyclohexyl]benzene
CID 138979383
2-[2-[4-(4-methoxyphenoxy)phenyl]pyrrolidin-1-yl]acetic acid
CID 24845352
2-[3-cyano-6-(4-methoxyphenyl)-2-oxocyclohexyl]acetic acid
CID 70200554
4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid
CID 119134501
2-(2-ethylcyclohexyl)sulfanylacetic acid
CID 63862645
2-cyclopentyl-1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 93480750
1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 72815396
3-[4-(4-methoxyphenyl)piperidin-1-yl]-3-oxopropanoic acid
CID 110480149

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-(4-methoxyphenyl)cyclohexyl]sulfanylacetic acid?
The IUPAC name of 2-[(1S,2R)-2-(4-methoxyphenyl)cyclohexyl]sulfanylacetic acid (CID 125464157) is 2-[(1S,2R)-2-(4-methoxyphenyl)cyclohexyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(1S,2R)-2-(4-methoxyphenyl)cyclohexyl]sulfanylacetic acid?
The canonical SMILES for 2-[(1S,2R)-2-(4-methoxyphenyl)cyclohexyl]sulfanylacetic acid is COc1ccc([C@H]2CCCC[C@@H]2SCC(=O)O)cc1.
What is the InChIKey of 2-[(1S,2R)-2-(4-methoxyphenyl)cyclohexyl]sulfanylacetic acid?
The InChIKey is NBGPYCWQZALPNK-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H20O3S/c1-18-12-8-6-11(7-9-12)13-4-2-3-5-14(13)19-10-15(16)17/h6-9,13-14H,2-5,10H2,1H3,(H,16,17)/t13-,14+/m1/s1.
What are the key properties of 2-[(1S,2R)-2-(4-methoxyphenyl)cyclohexyl]sulfanylacetic acid?
2-[(1S,2R)-2-(4-methoxyphenyl)cyclohexyl]sulfanylacetic acid has a molecular weight of 280.39 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-(4-methoxyphenyl)cyclohexyl]sulfanylacetic acid is sourced from PubChem (CID 125464157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).