4-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine

C13H18ClNS — CID 117393123

IUPAC4-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine
SMILESCSc1ccc(Cl)c(CC2CCNCC2)c1
InChIInChI=1S/C13H18ClNS/c1-16-12-2-3-13(14)11(9-12)8-10-4-6-15-7-5-10/h2-3,9-10,15H,4-8H2,1H3
InChIKeyVFRDUBMQQSKMFD-UHFFFAOYSA-N
MW255.81 g/mol
LogP3.60
Rot. Bonds3

About 4-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine

4-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine (PubChem CID 117393123) has the molecular formula C13H18ClNS and a molecular weight of 255.81 g/mol. Its IUPAC name is 4-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine.

Molecular Properties

Compound Name4-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine
PubChem CID117393123
Molecular FormulaC13H18ClNS
Molecular Weight255.81 g/mol
Exact Mass255.08
IUPAC Name4-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine
SMILESCSc1ccc(Cl)c(CC2CCNCC2)c1
InChIInChI=1S/C13H18ClNS/c1-16-12-2-3-13(14)11(9-12)8-10-4-6-15-7-5-10/h2-3,9-10,15H,4-8H2,1H3
InChIKeyVFRDUBMQQSKMFD-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperidine
CID 117422419
2-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine
CID 117393114
4-[(5-chloro-2-methylphenyl)methyl]piperidine
CID 84688935
2-chloro-5-methylsulfanyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119536475
4-[(3-chloro-6-fluoro-2-methoxyphenyl)methyl]piperidine
CID 117398054
4-[(6-chloro-3-fluoro-2-methoxyphenyl)methyl]piperidine
CID 117398051
4-[(5-chloro-2-fluoro-4-methoxyphenyl)methyl]piperidine
CID 117398047
2-chloro-4-methyl-5-(piperidin-4-ylmethyl)phenol
CID 84800081
2-chloro-N,N-dimethyl-5-(piperidin-4-ylmethyl)aniline
CID 117117892
4-[(4-chloro-2-methoxyphenyl)methyl]piperidine
CID 84800099
4-[(3-chloro-2,6-dimethylphenyl)methyl]piperidine
CID 84798988
2-chloro-5-methylsulfanyl-N-piperidin-4-yl-N-propylbenzamide;hydrochloride
CID 119825165

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine?
The IUPAC name of 4-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine (CID 117393123) is 4-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine.
What is the SMILES notation for 4-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine?
The canonical SMILES for 4-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine is CSc1ccc(Cl)c(CC2CCNCC2)c1.
What is the InChIKey of 4-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine?
The InChIKey is VFRDUBMQQSKMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNS/c1-16-12-2-3-13(14)11(9-12)8-10-4-6-15-7-5-10/h2-3,9-10,15H,4-8H2,1H3.
What are the key properties of 4-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine?
4-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine has a molecular weight of 255.81 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine is sourced from PubChem (CID 117393123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).