3-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one

C15H20ClNO2S — CID 60957910

IUPAC3-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCSc1ccc(Cl)cc1)N1CCC(CO)CC1
InChIInChI=1S/C15H20ClNO2S/c16-13-1-3-14(4-2-13)20-10-7-15(19)17-8-5-12(11-18)6-9-17/h1-4,12,18H,5-11H2
InChIKeyVYIAILPCOQTMSU-UHFFFAOYSA-N
MW313.85 g/mol
LogP3.05
Rot. Bonds5

About 3-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one

3-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one (PubChem CID 60957910) has the molecular formula C15H20ClNO2S and a molecular weight of 313.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
PubChem CID60957910
Molecular FormulaC15H20ClNO2S
Molecular Weight313.85 g/mol
Exact Mass313.09
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCSc1ccc(Cl)cc1)N1CCC(CO)CC1
InChIInChI=1S/C15H20ClNO2S/c16-13-1-3-14(4-2-13)20-10-7-15(19)17-8-5-12(11-18)6-9-17/h1-4,12,18H,5-11H2
InChIKeyVYIAILPCOQTMSU-UHFFFAOYSA-N
XLogP3.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one (CID 60957910) is 3-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one is O=C(CCSc1ccc(Cl)cc1)N1CCC(CO)CC1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The InChIKey is VYIAILPCOQTMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2S/c16-13-1-3-14(4-2-13)20-10-7-15(19)17-8-5-12(11-18)6-9-17/h1-4,12,18H,5-11H2.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one?
3-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one has a molecular weight of 313.85 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 60957910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).