3-[(3-methylphenyl)methylsulfanyl]piperidine

C13H19NS — CID 62766415

IUPAC3-[(3-methylphenyl)methylsulfanyl]piperidine
SMILESCc1cccc(CSC2CCCNC2)c1
InChIInChI=1S/C13H19NS/c1-11-4-2-5-12(8-11)10-15-13-6-3-7-14-9-13/h2,4-5,8,13-14H,3,6-7,9-10H2,1H3
InChIKeyGKXHFZVYAVGEBD-UHFFFAOYSA-N
MW221.37 g/mol
LogP2.98
Rot. Bonds3

About 3-[(3-methylphenyl)methylsulfanyl]piperidine

3-[(3-methylphenyl)methylsulfanyl]piperidine (PubChem CID 62766415) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methylsulfanyl]piperidine.

Molecular Properties

Compound Name3-[(3-methylphenyl)methylsulfanyl]piperidine
PubChem CID62766415
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name3-[(3-methylphenyl)methylsulfanyl]piperidine
SMILESCc1cccc(CSC2CCCNC2)c1
InChIInChI=1S/C13H19NS/c1-11-4-2-5-12(8-11)10-15-13-6-3-7-14-9-13/h2,4-5,8,13-14H,3,6-7,9-10H2,1H3
InChIKeyGKXHFZVYAVGEBD-UHFFFAOYSA-N
XLogP2.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methylsulfanyl]piperidine?
The IUPAC name of 3-[(3-methylphenyl)methylsulfanyl]piperidine (CID 62766415) is 3-[(3-methylphenyl)methylsulfanyl]piperidine.
What is the SMILES notation for 3-[(3-methylphenyl)methylsulfanyl]piperidine?
The canonical SMILES for 3-[(3-methylphenyl)methylsulfanyl]piperidine is Cc1cccc(CSC2CCCNC2)c1.
What is the InChIKey of 3-[(3-methylphenyl)methylsulfanyl]piperidine?
The InChIKey is GKXHFZVYAVGEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-11-4-2-5-12(8-11)10-15-13-6-3-7-14-9-13/h2,4-5,8,13-14H,3,6-7,9-10H2,1H3.
What are the key properties of 3-[(3-methylphenyl)methylsulfanyl]piperidine?
3-[(3-methylphenyl)methylsulfanyl]piperidine has a molecular weight of 221.37 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)methylsulfanyl]piperidine is sourced from PubChem (CID 62766415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).