1-[(3-methylphenyl)sulfanylmethyl]piperidine

C13H19NS — CID 96893863

IUPAC1-[(3-methylphenyl)sulfanylmethyl]piperidine
SMILESCc1cccc(SCN2CCCCC2)c1
InChIInChI=1S/C13H19NS/c1-12-6-5-7-13(10-12)15-11-14-8-3-2-4-9-14/h5-7,10H,2-4,8-9,11H2,1H3
InChIKeyXYWQXGVSYRNVMB-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.53
Rot. Bonds3

About 1-[(3-methylphenyl)sulfanylmethyl]piperidine

1-[(3-methylphenyl)sulfanylmethyl]piperidine (PubChem CID 96893863) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 1-[(3-methylphenyl)sulfanylmethyl]piperidine.

Molecular Properties

Compound Name1-[(3-methylphenyl)sulfanylmethyl]piperidine
PubChem CID96893863
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name1-[(3-methylphenyl)sulfanylmethyl]piperidine
SMILESCc1cccc(SCN2CCCCC2)c1
InChIInChI=1S/C13H19NS/c1-12-6-5-7-13(10-12)15-11-14-8-3-2-4-9-14/h5-7,10H,2-4,8-9,11H2,1H3
InChIKeyXYWQXGVSYRNVMB-UHFFFAOYSA-N
XLogP3.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(3-methylphenyl)sulfanylmethyl]piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)sulfanylmethyl]piperidine?
The IUPAC name of 1-[(3-methylphenyl)sulfanylmethyl]piperidine (CID 96893863) is 1-[(3-methylphenyl)sulfanylmethyl]piperidine.
What is the SMILES notation for 1-[(3-methylphenyl)sulfanylmethyl]piperidine?
The canonical SMILES for 1-[(3-methylphenyl)sulfanylmethyl]piperidine is Cc1cccc(SCN2CCCCC2)c1.
What is the InChIKey of 1-[(3-methylphenyl)sulfanylmethyl]piperidine?
The InChIKey is XYWQXGVSYRNVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-12-6-5-7-13(10-12)15-11-14-8-3-2-4-9-14/h5-7,10H,2-4,8-9,11H2,1H3.
What are the key properties of 1-[(3-methylphenyl)sulfanylmethyl]piperidine?
1-[(3-methylphenyl)sulfanylmethyl]piperidine has a molecular weight of 221.37 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)sulfanylmethyl]piperidine is sourced from PubChem (CID 96893863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).