4-methyl-1-phenylsulfanylpiperidine

C12H17NS — CID 21364466

IUPAC4-methyl-1-phenylsulfanylpiperidine
SMILESCC1CCN(Sc2ccccc2)CC1
InChIInChI=1S/C12H17NS/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKeyAJOSPJZVNBIBKR-UHFFFAOYSA-N
MW207.34 g/mol
LogP3.43
Rot. Bonds2

About 4-methyl-1-phenylsulfanylpiperidine

4-methyl-1-phenylsulfanylpiperidine (PubChem CID 21364466) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 4-methyl-1-phenylsulfanylpiperidine.

Molecular Properties

Compound Name4-methyl-1-phenylsulfanylpiperidine
PubChem CID21364466
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name4-methyl-1-phenylsulfanylpiperidine
SMILESCC1CCN(Sc2ccccc2)CC1
InChIInChI=1S/C12H17NS/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKeyAJOSPJZVNBIBKR-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
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 4-methyl-1-phenylsulfanylpiperidine?
The IUPAC name of 4-methyl-1-phenylsulfanylpiperidine (CID 21364466) is 4-methyl-1-phenylsulfanylpiperidine.
What is the SMILES notation for 4-methyl-1-phenylsulfanylpiperidine?
The canonical SMILES for 4-methyl-1-phenylsulfanylpiperidine is CC1CCN(Sc2ccccc2)CC1.
What is the InChIKey of 4-methyl-1-phenylsulfanylpiperidine?
The InChIKey is AJOSPJZVNBIBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3.
What are the key properties of 4-methyl-1-phenylsulfanylpiperidine?
4-methyl-1-phenylsulfanylpiperidine has a molecular weight of 207.34 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-phenylsulfanylpiperidine is sourced from PubChem (CID 21364466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).