1-(4-sulfanylbutanoyl)piperidine-2-carboxylic acid

C10H17NO3S — CID 21319121

IUPAC1-(4-sulfanylbutanoyl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)CCCS
InChIInChI=1S/C10H17NO3S/c12-9(5-3-7-15)11-6-2-1-4-8(11)10(13)14/h8,15H,1-7H2,(H,13,14)
InChIKeyFPEXLDICCNNWNH-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.16
Rot. Bonds4

About 1-(4-sulfanylbutanoyl)piperidine-2-carboxylic acid

1-(4-sulfanylbutanoyl)piperidine-2-carboxylic acid (PubChem CID 21319121) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 1-(4-sulfanylbutanoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-sulfanylbutanoyl)piperidine-2-carboxylic acid
PubChem CID21319121
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name1-(4-sulfanylbutanoyl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)CCCS
InChIInChI=1S/C10H17NO3S/c12-9(5-3-7-15)11-6-2-1-4-8(11)10(13)14/h8,15H,1-7H2,(H,13,14)
InChIKeyFPEXLDICCNNWNH-UHFFFAOYSA-N
XLogP1.16
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-sulfanylbutanoyl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(4-sulfanylbutanoyl)piperidine-2-carboxylic acid (CID 21319121) is 1-(4-sulfanylbutanoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-sulfanylbutanoyl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(4-sulfanylbutanoyl)piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)CCCS.
What is the InChIKey of 1-(4-sulfanylbutanoyl)piperidine-2-carboxylic acid?
The InChIKey is FPEXLDICCNNWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c12-9(5-3-7-15)11-6-2-1-4-8(11)10(13)14/h8,15H,1-7H2,(H,13,14).
What are the key properties of 1-(4-sulfanylbutanoyl)piperidine-2-carboxylic acid?
1-(4-sulfanylbutanoyl)piperidine-2-carboxylic acid has a molecular weight of 231.32 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-sulfanylbutanoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 21319121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).