(2S)-2-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid

C14H16O4S — CID 67680161

IUPAC(2S)-2-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid
SMILESCOC(=O)c1ccccc1S[C@H]1CCCC1C(=O)O
InChIInChI=1S/C14H16O4S/c1-18-14(17)10-5-2-3-7-12(10)19-11-8-4-6-9(11)13(15)16/h2-3,5,7,9,11H,4,6,8H2,1H3,(H,15,16)/t9?,11-/m0/s1
InChIKeyGPVHIFFJMOJYSE-UMJHXOGRSA-N
MW280.34 g/mol
LogP2.82
Rot. Bonds4

About (2S)-2-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid

(2S)-2-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid (PubChem CID 67680161) has the molecular formula C14H16O4S and a molecular weight of 280.34 g/mol. Its IUPAC name is (2S)-2-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid
PubChem CID67680161
Molecular FormulaC14H16O4S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Name(2S)-2-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid
SMILESCOC(=O)c1ccccc1S[C@H]1CCCC1C(=O)O
InChIInChI=1S/C14H16O4S/c1-18-14(17)10-5-2-3-7-12(10)19-11-8-4-6-9(11)13(15)16/h2-3,5,7,9,11H,4,6,8H2,1H3,(H,15,16)/t9?,11-/m0/s1
InChIKeyGPVHIFFJMOJYSE-UMJHXOGRSA-N
XLogP2.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid?
The IUPAC name of (2S)-2-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid (CID 67680161) is (2S)-2-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid?
The canonical SMILES for (2S)-2-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid is COC(=O)c1ccccc1S[C@H]1CCCC1C(=O)O.
What is the InChIKey of (2S)-2-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid?
The InChIKey is GPVHIFFJMOJYSE-UMJHXOGRSA-N. The full InChI is InChI=1S/C14H16O4S/c1-18-14(17)10-5-2-3-7-12(10)19-11-8-4-6-9(11)13(15)16/h2-3,5,7,9,11H,4,6,8H2,1H3,(H,15,16)/t9?,11-/m0/s1.
What are the key properties of (2S)-2-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid?
(2S)-2-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid has a molecular weight of 280.34 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 67680161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).