2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylethanone

C13H16ClNOS — CID 875237

IUPAC2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylethanone
SMILESO=C(CSc1ccc(Cl)cc1)N1CCCCC1
InChIInChI=1S/C13H16ClNOS/c14-11-4-6-12(7-5-11)17-10-13(16)15-8-2-1-3-9-15/h4-7H,1-3,8-10H2
InChIKeyXMSACVPMPDDBEJ-UHFFFAOYSA-N
MW269.80 g/mol
LogP3.44
Rot. Bonds3

About 2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylethanone

2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylethanone (PubChem CID 875237) has the molecular formula C13H16ClNOS and a molecular weight of 269.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylethanone
PubChem CID875237
Molecular FormulaC13H16ClNOS
Molecular Weight269.80 g/mol
Exact Mass269.06
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylethanone
SMILESO=C(CSc1ccc(Cl)cc1)N1CCCCC1
InChIInChI=1S/C13H16ClNOS/c14-11-4-6-12(7-5-11)17-10-13(16)15-8-2-1-3-9-15/h4-7H,1-3,8-10H2
InChIKeyXMSACVPMPDDBEJ-UHFFFAOYSA-N
XLogP3.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylethanone?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylethanone (CID 875237) is 2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylethanone is O=C(CSc1ccc(Cl)cc1)N1CCCCC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylethanone?
The InChIKey is XMSACVPMPDDBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNOS/c14-11-4-6-12(7-5-11)17-10-13(16)15-8-2-1-3-9-15/h4-7H,1-3,8-10H2.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylethanone?
2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylethanone has a molecular weight of 269.80 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 875237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).