1-(2-methylphenyl)sulfanylpiperidine

C12H17NS — CID 126545559

IUPAC1-(2-methylphenyl)sulfanylpiperidine
SMILESCc1ccccc1SN1CCCCC1
InChIInChI=1S/C12H17NS/c1-11-7-3-4-8-12(11)14-13-9-5-2-6-10-13/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeyHJPMNOFPBRLPHA-UHFFFAOYSA-N
MW207.34 g/mol
LogP3.49
Rot. Bonds2

About 1-(2-methylphenyl)sulfanylpiperidine

1-(2-methylphenyl)sulfanylpiperidine (PubChem CID 126545559) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 1-(2-methylphenyl)sulfanylpiperidine.

Molecular Properties

Compound Name1-(2-methylphenyl)sulfanylpiperidine
PubChem CID126545559
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name1-(2-methylphenyl)sulfanylpiperidine
SMILESCc1ccccc1SN1CCCCC1
InChIInChI=1S/C12H17NS/c1-11-7-3-4-8-12(11)14-13-9-5-2-6-10-13/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeyHJPMNOFPBRLPHA-UHFFFAOYSA-N
XLogP3.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)sulfanylpiperidine?
The IUPAC name of 1-(2-methylphenyl)sulfanylpiperidine (CID 126545559) is 1-(2-methylphenyl)sulfanylpiperidine.
What is the SMILES notation for 1-(2-methylphenyl)sulfanylpiperidine?
The canonical SMILES for 1-(2-methylphenyl)sulfanylpiperidine is Cc1ccccc1SN1CCCCC1.
What is the InChIKey of 1-(2-methylphenyl)sulfanylpiperidine?
The InChIKey is HJPMNOFPBRLPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-11-7-3-4-8-12(11)14-13-9-5-2-6-10-13/h3-4,7-8H,2,5-6,9-10H2,1H3.
What are the key properties of 1-(2-methylphenyl)sulfanylpiperidine?
1-(2-methylphenyl)sulfanylpiperidine has a molecular weight of 207.34 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)sulfanylpiperidine is sourced from PubChem (CID 126545559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).