2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoic acid

C14H17NO3S — CID 686900

IUPAC2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SCC(=O)N1CCCCC1
InChIInChI=1S/C14H17NO3S/c16-13(15-8-4-1-5-9-15)10-19-12-7-3-2-6-11(12)14(17)18/h2-3,6-7H,1,4-5,8-10H2,(H,17,18)
InChIKeyCNQMXDHBVWJPBP-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.49
Rot. Bonds4

About 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoic acid

2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoic acid (PubChem CID 686900) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoic acid
PubChem CID686900
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SCC(=O)N1CCCCC1
InChIInChI=1S/C14H17NO3S/c16-13(15-8-4-1-5-9-15)10-19-12-7-3-2-6-11(12)14(17)18/h2-3,6-7H,1,4-5,8-10H2,(H,17,18)
InChIKeyCNQMXDHBVWJPBP-UHFFFAOYSA-N
XLogP2.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoic acid?
The IUPAC name of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoic acid (CID 686900) is 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoic acid?
The canonical SMILES for 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoic acid is O=C(O)c1ccccc1SCC(=O)N1CCCCC1.
What is the InChIKey of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoic acid?
The InChIKey is CNQMXDHBVWJPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c16-13(15-8-4-1-5-9-15)10-19-12-7-3-2-6-11(12)14(17)18/h2-3,6-7H,1,4-5,8-10H2,(H,17,18).
What are the key properties of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoic acid?
2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoic acid has a molecular weight of 279.36 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoic acid is sourced from PubChem (CID 686900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).