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

C16H22ClNOS — CID 132760366

IUPAC2-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one
SMILESCCC(Sc1ccc(Cl)cc1)C(=O)N1CCCC(C)C1
InChIInChI=1S/C16H22ClNOS/c1-3-15(20-14-8-6-13(17)7-9-14)16(19)18-10-4-5-12(2)11-18/h6-9,12,15H,3-5,10-11H2,1-2H3
InChIKeyJMZCDEGPILBSKP-UHFFFAOYSA-N
MW311.88 g/mol
LogP4.47
Rot. Bonds4

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

2-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one (PubChem CID 132760366) has the molecular formula C16H22ClNOS and a molecular weight of 311.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one
PubChem CID132760366
Molecular FormulaC16H22ClNOS
Molecular Weight311.88 g/mol
Exact Mass311.11
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one
SMILESCCC(Sc1ccc(Cl)cc1)C(=O)N1CCCC(C)C1
InChIInChI=1S/C16H22ClNOS/c1-3-15(20-14-8-6-13(17)7-9-14)16(19)18-10-4-5-12(2)11-18/h6-9,12,15H,3-5,10-11H2,1-2H3
InChIKeyJMZCDEGPILBSKP-UHFFFAOYSA-N
XLogP4.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylsulfanylbutan-1-one
CID 119396836
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylbutan-1-one
CID 28572840
2-(4-chlorophenyl)sulfanylbutanamide
CID 43916551
(2R)-2-(4-chlorophenyl)sulfanylbutanamide
CID 38010728
4-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one
CID 112762882
1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride
CID 119411280
(2S)-2-amino-1-(3-methylpiperidin-1-yl)butan-1-one
CID 79025192
(2R)-2-(4-chlorophenyl)sulfanyl-N-propan-2-ylbutanamide
CID 30392493
ethyl 2-(4-chlorophenyl)sulfanylbutanoate
CID 11345949
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride
CID 119485209
1-(3-methylpiperidin-1-yl)-2-sulfanylbutan-1-one
CID 126990175
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-chlorophenyl)sulfanylbutanoate
CID 10473293

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one (CID 132760366) is 2-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one is CCC(Sc1ccc(Cl)cc1)C(=O)N1CCCC(C)C1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one?
The InChIKey is JMZCDEGPILBSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNOS/c1-3-15(20-14-8-6-13(17)7-9-14)16(19)18-10-4-5-12(2)11-18/h6-9,12,15H,3-5,10-11H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one?
2-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one has a molecular weight of 311.88 g/mol, XLogP of 4.47, 4 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-(3-methylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 132760366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).