(3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid

C16H21NO3S — CID 81120220

IUPAC(3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C)c(SCC(=O)N2CCC[C@H](C(=O)O)C2)c1
InChIInChI=1S/C16H21NO3S/c1-11-5-6-12(2)14(8-11)21-10-15(18)17-7-3-4-13(9-17)16(19)20/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyWHFXMNMSHDQFFQ-ZDUSSCGKSA-N
MW307.41 g/mol
LogP2.72
Rot. Bonds4

About (3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid

(3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid (PubChem CID 81120220) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is (3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
PubChem CID81120220
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name(3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C)c(SCC(=O)N2CCC[C@H](C(=O)O)C2)c1
InChIInChI=1S/C16H21NO3S/c1-11-5-6-12(2)14(8-11)21-10-15(18)17-7-3-4-13(9-17)16(19)20/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyWHFXMNMSHDQFFQ-ZDUSSCGKSA-N
XLogP2.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-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

Related Compounds

(3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81125681
2-(2,5-dimethylphenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43403143
1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 43239598
(3S)-1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81120263
1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-methylpiperidine-3-carboxylic acid
CID 122084023
(3S)-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 119173833
6-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174371
1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 78784822
2-(2,5-dimethylphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone
CID 112786259
1-[(4-methyl-2-methylsulfanylphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122006136
2-(2-amino-5-methylphenyl)sulfanyl-1-(azepan-1-yl)ethanone
CID 79142739
4-[2-(2,4-dimethylphenyl)sulfanylacetyl]morpholine-2-carboxylic acid
CID 119357957

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid (CID 81120220) is (3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid is Cc1ccc(C)c(SCC(=O)N2CCC[C@H](C(=O)O)C2)c1.
What is the InChIKey of (3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid?
The InChIKey is WHFXMNMSHDQFFQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-11-5-6-12(2)14(8-11)21-10-15(18)17-7-3-4-13(9-17)16(19)20/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid has a molecular weight of 307.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81120220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).