4-[4-(2,3-dimethylphenyl)phenyl]-1-(2-methylphenyl)sulfanylpiperidine

C26H29NS — CID 145176816

IUPAC4-[4-(2,3-dimethylphenyl)phenyl]-1-(2-methylphenyl)sulfanylpiperidine
SMILESCc1ccccc1SN1CCC(c2ccc(-c3cccc(C)c3C)cc2)CC1
InChIInChI=1S/C26H29NS/c1-19-8-6-9-25(21(19)3)24-13-11-22(12-14-24)23-15-17-27(18-16-23)28-26-10-5-4-7-20(26)2/h4-14,23H,15-18H2,1-3H3
InChIKeyBAMGISYLQSRSGI-UHFFFAOYSA-N
MW387.59 g/mol
LogP7.17
Rot. Bonds4

About 4-[4-(2,3-dimethylphenyl)phenyl]-1-(2-methylphenyl)sulfanylpiperidine

4-[4-(2,3-dimethylphenyl)phenyl]-1-(2-methylphenyl)sulfanylpiperidine (PubChem CID 145176816) has the molecular formula C26H29NS and a molecular weight of 387.59 g/mol. Its IUPAC name is 4-[4-(2,3-dimethylphenyl)phenyl]-1-(2-methylphenyl)sulfanylpiperidine.

Molecular Properties

Compound Name4-[4-(2,3-dimethylphenyl)phenyl]-1-(2-methylphenyl)sulfanylpiperidine
PubChem CID145176816
Molecular FormulaC26H29NS
Molecular Weight387.59 g/mol
Exact Mass387.20
IUPAC Name4-[4-(2,3-dimethylphenyl)phenyl]-1-(2-methylphenyl)sulfanylpiperidine
SMILESCc1ccccc1SN1CCC(c2ccc(-c3cccc(C)c3C)cc2)CC1
InChIInChI=1S/C26H29NS/c1-19-8-6-9-25(21(19)3)24-13-11-22(12-14-24)23-15-17-27(18-16-23)28-26-10-5-4-7-20(26)2/h4-14,23H,15-18H2,1-3H3
InChIKeyBAMGISYLQSRSGI-UHFFFAOYSA-N
XLogP7.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.59
LogP ≤ 57.17
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-[4-(2,3-dimethylphenyl)phenyl]-1-(2-methylphenyl)sulfanylpiperidine?
The IUPAC name of 4-[4-(2,3-dimethylphenyl)phenyl]-1-(2-methylphenyl)sulfanylpiperidine (CID 145176816) is 4-[4-(2,3-dimethylphenyl)phenyl]-1-(2-methylphenyl)sulfanylpiperidine.
What is the SMILES notation for 4-[4-(2,3-dimethylphenyl)phenyl]-1-(2-methylphenyl)sulfanylpiperidine?
The canonical SMILES for 4-[4-(2,3-dimethylphenyl)phenyl]-1-(2-methylphenyl)sulfanylpiperidine is Cc1ccccc1SN1CCC(c2ccc(-c3cccc(C)c3C)cc2)CC1.
What is the InChIKey of 4-[4-(2,3-dimethylphenyl)phenyl]-1-(2-methylphenyl)sulfanylpiperidine?
The InChIKey is BAMGISYLQSRSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NS/c1-19-8-6-9-25(21(19)3)24-13-11-22(12-14-24)23-15-17-27(18-16-23)28-26-10-5-4-7-20(26)2/h4-14,23H,15-18H2,1-3H3.
What are the key properties of 4-[4-(2,3-dimethylphenyl)phenyl]-1-(2-methylphenyl)sulfanylpiperidine?
4-[4-(2,3-dimethylphenyl)phenyl]-1-(2-methylphenyl)sulfanylpiperidine has a molecular weight of 387.59 g/mol, XLogP of 7.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dimethylphenyl)phenyl]-1-(2-methylphenyl)sulfanylpiperidine is sourced from PubChem (CID 145176816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).