2-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine

C13H18ClNS — CID 117393114

IUPAC2-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine
SMILESCSc1ccc(Cl)c(CC2CCCCN2)c1
InChIInChI=1S/C13H18ClNS/c1-16-12-5-6-13(14)10(9-12)8-11-4-2-3-7-15-11/h5-6,9,11,15H,2-4,7-8H2,1H3
InChIKeyAHFZNEXELIEJMY-UHFFFAOYSA-N
MW255.81 g/mol
LogP3.75
Rot. Bonds3

About 2-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine

2-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine (PubChem CID 117393114) has the molecular formula C13H18ClNS and a molecular weight of 255.81 g/mol. Its IUPAC name is 2-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine.

Molecular Properties

Compound Name2-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine
PubChem CID117393114
Molecular FormulaC13H18ClNS
Molecular Weight255.81 g/mol
Exact Mass255.08
IUPAC Name2-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine
SMILESCSc1ccc(Cl)c(CC2CCCCN2)c1
InChIInChI=1S/C13H18ClNS/c1-16-12-5-6-13(14)10(9-12)8-11-4-2-3-7-15-11/h5-6,9,11,15H,2-4,7-8H2,1H3
InChIKeyAHFZNEXELIEJMY-UHFFFAOYSA-N
XLogP3.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.81
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine
CID 117393123
2-chloro-N-methyl-5-methylsulfanyl-N-(piperidin-2-ylmethyl)benzamide
CID 106627453
2-[(3-methylsulfanylphenyl)methyl]piperidine
CID 117317206
2-[(2,3-dimethyl-5-methylsulfanylphenyl)methyl]pyrrolidine
CID 117343801
2-chloro-5-methylsulfanyl-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 114793714
6-chloro-2,3-difluoro-4-(pyrrolidin-2-ylmethyl)phenol
CID 117372352
2-[[2-chloro-4-(fluoromethyl)phenyl]methyl]piperidine
CID 117356635
4-chloro-2-(piperidin-2-ylmethyl)-5-propan-2-ylphenol
CID 117423339
2-chloro-N-(2-hydroxyethyl)-5-methylsulfanyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106612857
2-[(4,5-dimethyl-2-methylsulfanylphenyl)methyl]pyrrolidine
CID 117343802
2-[(4-propan-2-ylsulfanylphenyl)methyl]piperidine
CID 82499085
2-[(2-chloro-3,5-dimethylphenyl)methyl]piperidine
CID 117348318

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine?
The IUPAC name of 2-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine (CID 117393114) is 2-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine.
What is the SMILES notation for 2-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine?
The canonical SMILES for 2-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine is CSc1ccc(Cl)c(CC2CCCCN2)c1.
What is the InChIKey of 2-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine?
The InChIKey is AHFZNEXELIEJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNS/c1-16-12-5-6-13(14)10(9-12)8-11-4-2-3-7-15-11/h5-6,9,11,15H,2-4,7-8H2,1H3.
What are the key properties of 2-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine?
2-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine has a molecular weight of 255.81 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine is sourced from PubChem (CID 117393114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).