4-[(2-chlorophenyl)methylsulfanyl]piperidine

C12H16ClNS — CID 20613860

IUPAC4-[(2-chlorophenyl)methylsulfanyl]piperidine
SMILESClc1ccccc1CSC1CCNCC1
InChIInChI=1S/C12H16ClNS/c13-12-4-2-1-3-10(12)9-15-11-5-7-14-8-6-11/h1-4,11,14H,5-9H2
InChIKeyRIRHUBHCYZBQTO-UHFFFAOYSA-N
MW241.79 g/mol
LogP3.33
Rot. Bonds3

About 4-[(2-chlorophenyl)methylsulfanyl]piperidine

4-[(2-chlorophenyl)methylsulfanyl]piperidine (PubChem CID 20613860) has the molecular formula C12H16ClNS and a molecular weight of 241.79 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylsulfanyl]piperidine.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylsulfanyl]piperidine
PubChem CID20613860
Molecular FormulaC12H16ClNS
Molecular Weight241.79 g/mol
Exact Mass241.07
IUPAC Name4-[(2-chlorophenyl)methylsulfanyl]piperidine
SMILESClc1ccccc1CSC1CCNCC1
InChIInChI=1S/C12H16ClNS/c13-12-4-2-1-3-10(12)9-15-11-5-7-14-8-6-11/h1-4,11,14H,5-9H2
InChIKeyRIRHUBHCYZBQTO-UHFFFAOYSA-N
XLogP3.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.79
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methylsulfanyl]piperidine?
The IUPAC name of 4-[(2-chlorophenyl)methylsulfanyl]piperidine (CID 20613860) is 4-[(2-chlorophenyl)methylsulfanyl]piperidine.
What is the SMILES notation for 4-[(2-chlorophenyl)methylsulfanyl]piperidine?
The canonical SMILES for 4-[(2-chlorophenyl)methylsulfanyl]piperidine is Clc1ccccc1CSC1CCNCC1.
What is the InChIKey of 4-[(2-chlorophenyl)methylsulfanyl]piperidine?
The InChIKey is RIRHUBHCYZBQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNS/c13-12-4-2-1-3-10(12)9-15-11-5-7-14-8-6-11/h1-4,11,14H,5-9H2.
What are the key properties of 4-[(2-chlorophenyl)methylsulfanyl]piperidine?
4-[(2-chlorophenyl)methylsulfanyl]piperidine has a molecular weight of 241.79 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylsulfanyl]piperidine is sourced from PubChem (CID 20613860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).