4-[2-(2-chloro-4-methylphenyl)sulfanyl-5-methylphenyl]piperidine

C19H22ClNS — CID 11174944

IUPAC4-[2-(2-chloro-4-methylphenyl)sulfanyl-5-methylphenyl]piperidine
SMILESCc1ccc(Sc2ccc(C)cc2C2CCNCC2)c(Cl)c1
InChIInChI=1S/C19H22ClNS/c1-13-3-5-18(16(11-13)15-7-9-21-10-8-15)22-19-6-4-14(2)12-17(19)20/h3-6,11-12,15,21H,7-10H2,1-2H3
InChIKeyZHEZILXIFVGDFV-UHFFFAOYSA-N
MW331.91 g/mol
LogP5.58
Rot. Bonds3

About 4-[2-(2-chloro-4-methylphenyl)sulfanyl-5-methylphenyl]piperidine

4-[2-(2-chloro-4-methylphenyl)sulfanyl-5-methylphenyl]piperidine (PubChem CID 11174944) has the molecular formula C19H22ClNS and a molecular weight of 331.91 g/mol. Its IUPAC name is 4-[2-(2-chloro-4-methylphenyl)sulfanyl-5-methylphenyl]piperidine.

Molecular Properties

Compound Name4-[2-(2-chloro-4-methylphenyl)sulfanyl-5-methylphenyl]piperidine
PubChem CID11174944
Molecular FormulaC19H22ClNS
Molecular Weight331.91 g/mol
Exact Mass331.12
IUPAC Name4-[2-(2-chloro-4-methylphenyl)sulfanyl-5-methylphenyl]piperidine
SMILESCc1ccc(Sc2ccc(C)cc2C2CCNCC2)c(Cl)c1
InChIInChI=1S/C19H22ClNS/c1-13-3-5-18(16(11-13)15-7-9-21-10-8-15)22-19-6-4-14(2)12-17(19)20/h3-6,11-12,15,21H,7-10H2,1-2H3
InChIKeyZHEZILXIFVGDFV-UHFFFAOYSA-N
XLogP5.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.91
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloro-4-methylphenyl)sulfanyl-5-methylphenyl]piperidine?
The IUPAC name of 4-[2-(2-chloro-4-methylphenyl)sulfanyl-5-methylphenyl]piperidine (CID 11174944) is 4-[2-(2-chloro-4-methylphenyl)sulfanyl-5-methylphenyl]piperidine.
What is the SMILES notation for 4-[2-(2-chloro-4-methylphenyl)sulfanyl-5-methylphenyl]piperidine?
The canonical SMILES for 4-[2-(2-chloro-4-methylphenyl)sulfanyl-5-methylphenyl]piperidine is Cc1ccc(Sc2ccc(C)cc2C2CCNCC2)c(Cl)c1.
What is the InChIKey of 4-[2-(2-chloro-4-methylphenyl)sulfanyl-5-methylphenyl]piperidine?
The InChIKey is ZHEZILXIFVGDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNS/c1-13-3-5-18(16(11-13)15-7-9-21-10-8-15)22-19-6-4-14(2)12-17(19)20/h3-6,11-12,15,21H,7-10H2,1-2H3.
What are the key properties of 4-[2-(2-chloro-4-methylphenyl)sulfanyl-5-methylphenyl]piperidine?
4-[2-(2-chloro-4-methylphenyl)sulfanyl-5-methylphenyl]piperidine has a molecular weight of 331.91 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloro-4-methylphenyl)sulfanyl-5-methylphenyl]piperidine is sourced from PubChem (CID 11174944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).