2-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one

C15H20ClNO2S — CID 60957392

IUPAC2-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
SMILESCC(Sc1ccc(Cl)cc1)C(=O)N1CCC(CO)CC1
InChIInChI=1S/C15H20ClNO2S/c1-11(20-14-4-2-13(16)3-5-14)15(19)17-8-6-12(10-18)7-9-17/h2-5,11-12,18H,6-10H2,1H3
InChIKeyRRIRQJPTZXWDCE-UHFFFAOYSA-N
MW313.85 g/mol
LogP3.05
Rot. Bonds4

About 2-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one

2-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one (PubChem CID 60957392) has the molecular formula C15H20ClNO2S and a molecular weight of 313.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
PubChem CID60957392
Molecular FormulaC15H20ClNO2S
Molecular Weight313.85 g/mol
Exact Mass313.09
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
SMILESCC(Sc1ccc(Cl)cc1)C(=O)N1CCC(CO)CC1
InChIInChI=1S/C15H20ClNO2S/c1-11(20-14-4-2-13(16)3-5-14)15(19)17-8-6-12(10-18)7-9-17/h2-5,11-12,18H,6-10H2,1H3
InChIKeyRRIRQJPTZXWDCE-UHFFFAOYSA-N
XLogP3.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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 2-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one (CID 60957392) is 2-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one is CC(Sc1ccc(Cl)cc1)C(=O)N1CCC(CO)CC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The InChIKey is RRIRQJPTZXWDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2S/c1-11(20-14-4-2-13(16)3-5-14)15(19)17-8-6-12(10-18)7-9-17/h2-5,11-12,18H,6-10H2,1H3.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one?
2-(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, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 60957392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).