3-(4-chlorophenyl)sulfanyl-1-(2-methylpiperidin-1-yl)propan-1-one

C15H20ClNOS — CID 2985395

IUPAC3-(4-chlorophenyl)sulfanyl-1-(2-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCCCN1C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNOS/c1-12-4-2-3-10-17(12)15(18)9-11-19-14-7-5-13(16)6-8-14/h5-8,12H,2-4,9-11H2,1H3
InChIKeyQTVKESZUKCVKQI-UHFFFAOYSA-N
MW297.85 g/mol
LogP4.22
Rot. Bonds4

About 3-(4-chlorophenyl)sulfanyl-1-(2-methylpiperidin-1-yl)propan-1-one

3-(4-chlorophenyl)sulfanyl-1-(2-methylpiperidin-1-yl)propan-1-one (PubChem CID 2985395) has the molecular formula C15H20ClNOS and a molecular weight of 297.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-(2-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-(2-methylpiperidin-1-yl)propan-1-one
PubChem CID2985395
Molecular FormulaC15H20ClNOS
Molecular Weight297.85 g/mol
Exact Mass297.10
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-(2-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCCCN1C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNOS/c1-12-4-2-3-10-17(12)15(18)9-11-19-14-7-5-13(16)6-8-14/h5-8,12H,2-4,9-11H2,1H3
InChIKeyQTVKESZUKCVKQI-UHFFFAOYSA-N
XLogP4.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.85
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(2-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(2-methylpiperidin-1-yl)propan-1-one (CID 2985395) is 3-(4-chlorophenyl)sulfanyl-1-(2-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-(2-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-(2-methylpiperidin-1-yl)propan-1-one is CC1CCCCN1C(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-(2-methylpiperidin-1-yl)propan-1-one?
The InChIKey is QTVKESZUKCVKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNOS/c1-12-4-2-3-10-17(12)15(18)9-11-19-14-7-5-13(16)6-8-14/h5-8,12H,2-4,9-11H2,1H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-(2-methylpiperidin-1-yl)propan-1-one?
3-(4-chlorophenyl)sulfanyl-1-(2-methylpiperidin-1-yl)propan-1-one has a molecular weight of 297.85 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-1-(2-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 2985395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).