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

C18H19ClFNS — CID 11279102

IUPAC4-[2-(2-chloro-4-fluorophenyl)sulfanyl-5-methylphenyl]piperidine
SMILESCc1ccc(Sc2ccc(F)cc2Cl)c(C2CCNCC2)c1
InChIInChI=1S/C18H19ClFNS/c1-12-2-4-17(15(10-12)13-6-8-21-9-7-13)22-18-5-3-14(20)11-16(18)19/h2-5,10-11,13,21H,6-9H2,1H3
InChIKeyHVJZTWXFHZTYFM-UHFFFAOYSA-N
MW335.88 g/mol
LogP5.41
Rot. Bonds3

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

4-[2-(2-chloro-4-fluorophenyl)sulfanyl-5-methylphenyl]piperidine (PubChem CID 11279102) has the molecular formula C18H19ClFNS and a molecular weight of 335.88 g/mol. Its IUPAC name is 4-[2-(2-chloro-4-fluorophenyl)sulfanyl-5-methylphenyl]piperidine.

Molecular Properties

Compound Name4-[2-(2-chloro-4-fluorophenyl)sulfanyl-5-methylphenyl]piperidine
PubChem CID11279102
Molecular FormulaC18H19ClFNS
Molecular Weight335.88 g/mol
Exact Mass335.09
IUPAC Name4-[2-(2-chloro-4-fluorophenyl)sulfanyl-5-methylphenyl]piperidine
SMILESCc1ccc(Sc2ccc(F)cc2Cl)c(C2CCNCC2)c1
InChIInChI=1S/C18H19ClFNS/c1-12-2-4-17(15(10-12)13-6-8-21-9-7-13)22-18-5-3-14(20)11-16(18)19/h2-5,10-11,13,21H,6-9H2,1H3
InChIKeyHVJZTWXFHZTYFM-UHFFFAOYSA-N
XLogP5.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.88
LogP ≤ 55.41
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-fluorophenyl)sulfanyl-5-methylphenyl]piperidine?
The IUPAC name of 4-[2-(2-chloro-4-fluorophenyl)sulfanyl-5-methylphenyl]piperidine (CID 11279102) is 4-[2-(2-chloro-4-fluorophenyl)sulfanyl-5-methylphenyl]piperidine.
What is the SMILES notation for 4-[2-(2-chloro-4-fluorophenyl)sulfanyl-5-methylphenyl]piperidine?
The canonical SMILES for 4-[2-(2-chloro-4-fluorophenyl)sulfanyl-5-methylphenyl]piperidine is Cc1ccc(Sc2ccc(F)cc2Cl)c(C2CCNCC2)c1.
What is the InChIKey of 4-[2-(2-chloro-4-fluorophenyl)sulfanyl-5-methylphenyl]piperidine?
The InChIKey is HVJZTWXFHZTYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNS/c1-12-2-4-17(15(10-12)13-6-8-21-9-7-13)22-18-5-3-14(20)11-16(18)19/h2-5,10-11,13,21H,6-9H2,1H3.
What are the key properties of 4-[2-(2-chloro-4-fluorophenyl)sulfanyl-5-methylphenyl]piperidine?
4-[2-(2-chloro-4-fluorophenyl)sulfanyl-5-methylphenyl]piperidine has a molecular weight of 335.88 g/mol, XLogP of 5.41, 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-fluorophenyl)sulfanyl-5-methylphenyl]piperidine is sourced from PubChem (CID 11279102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).