1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid

C13H15NO3S — CID 10422982

IUPAC1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)c1ccccc1S
InChIInChI=1S/C13H15NO3S/c15-12(9-5-1-2-7-11(9)18)14-8-4-3-6-10(14)13(16)17/h1-2,5,7,10,18H,3-4,6,8H2,(H,16,17)
InChIKeyYZFCMYRVYTVPRZ-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.05
Rot. Bonds2

About 1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid

1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid (PubChem CID 10422982) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid
PubChem CID10422982
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)c1ccccc1S
InChIInChI=1S/C13H15NO3S/c15-12(9-5-1-2-7-11(9)18)14-8-4-3-6-10(14)13(16)17/h1-2,5,7,10,18H,3-4,6,8H2,(H,16,17)
InChIKeyYZFCMYRVYTVPRZ-UHFFFAOYSA-N
XLogP2.05
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[2-(2-carboxypiperidine-1-carbonyl)phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid
CID 10346856
1-(2-methylbenzoyl)azepane-2-carboxylic acid
CID 64559546
1-(2-nitrobenzoyl)piperidine-2-carboxylic acid
CID 16783189
(2R)-1-(2-aminobenzoyl)pyrrolidine-2-carboxylic acid
CID 78923013
(2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid
CID 107095991
1-(2,3-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 16790921
(2R)-1-[2-(2-aminoethyl)benzoyl]piperidine-2-carboxylic acid
CID 79034919
(2S)-1-(2-chloropyridine-3-carbonyl)piperidine-2-carboxylic acid
CID 97169127
1-(3-bromo-2-fluorobenzoyl)piperidine-2-carboxylic acid
CID 107948932
(2R)-1-(2,3-dihydroxybenzoyl)pyrrolidine-2-carboxylic acid
CID 104894003
1-(2,5-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 18072995
1-(2-chloro-3-fluorobenzoyl)azepane-2-carboxylic acid
CID 81453685

Frequently Asked Questions

What is the IUPAC name of 1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid (CID 10422982) is 1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)c1ccccc1S.
What is the InChIKey of 1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid?
The InChIKey is YZFCMYRVYTVPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c15-12(9-5-1-2-7-11(9)18)14-8-4-3-6-10(14)13(16)17/h1-2,5,7,10,18H,3-4,6,8H2,(H,16,17).
What are the key properties of 1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid?
1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid has a molecular weight of 265.33 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 10422982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).