2-(4-chlorophenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone

C14H18ClNOS — CID 801836

IUPAC2-(4-chlorophenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H18ClNOS/c1-11-6-8-16(9-7-11)14(17)10-18-13-4-2-12(15)3-5-13/h2-5,11H,6-10H2,1H3
InChIKeyIUHQPVKTQHJMCW-UHFFFAOYSA-N
MW283.82 g/mol
LogP3.69
Rot. Bonds3

About 2-(4-chlorophenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone

2-(4-chlorophenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 801836) has the molecular formula C14H18ClNOS and a molecular weight of 283.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID801836
Molecular FormulaC14H18ClNOS
Molecular Weight283.82 g/mol
Exact Mass283.08
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H18ClNOS/c1-11-6-8-16(9-7-11)14(17)10-18-13-4-2-12(15)3-5-13/h2-5,11H,6-10H2,1H3
InChIKeyIUHQPVKTQHJMCW-UHFFFAOYSA-N
XLogP3.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.82
LogP ≤ 53.69
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-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone (CID 801836) is 2-(4-chlorophenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)CSc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is IUHQPVKTQHJMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNOS/c1-11-6-8-16(9-7-11)14(17)10-18-13-4-2-12(15)3-5-13/h2-5,11H,6-10H2,1H3.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
2-(4-chlorophenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 283.82 g/mol, XLogP of 3.69, 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-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 801836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).