(3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid

C15H19NO3S — CID 81125681

IUPAC(3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1SCC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C15H19NO3S/c1-11-5-2-3-7-13(11)20-10-14(17)16-8-4-6-12(9-16)15(18)19/h2-3,5,7,12H,4,6,8-10H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyRRJVEOSOJQTNQB-LBPRGKRZSA-N
MW293.39 g/mol
LogP2.41
Rot. Bonds4

About (3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid

(3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid (PubChem CID 81125681) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
PubChem CID81125681
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1SCC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C15H19NO3S/c1-11-5-2-3-7-13(11)20-10-14(17)16-8-4-6-12(9-16)15(18)19/h2-3,5,7,12H,4,6,8-10H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyRRJVEOSOJQTNQB-LBPRGKRZSA-N
XLogP2.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78785099
(3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81120220
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-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119593816
(3S)-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 119173833
1-[(4R)-4-(dimethylamino)azepan-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 95714495
1-[2-(2-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43239597
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 119484308
1-cycloheptyl-2-(2-methylphenyl)sulfanylethanone
CID 82932173
1-(3-hydroxyazetidin-1-yl)-2-(2-methylphenyl)sulfanylethanone
CID 63106968
1-(3-phenylpentanoyl)piperidine-3-carboxylic acid
CID 119167620

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid (CID 81125681) is (3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid is Cc1ccccc1SCC(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid?
The InChIKey is RRJVEOSOJQTNQB-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-11-5-2-3-7-13(11)20-10-14(17)16-8-4-6-12(9-16)15(18)19/h2-3,5,7,12H,4,6,8-10H2,1H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid has a molecular weight of 293.39 g/mol, XLogP of 2.41, 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-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81125681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).