1-(3-tritylsulfanylcyclobutyl)piperidine

C28H31NS — CID 25054157

IUPAC1-(3-tritylsulfanylcyclobutyl)piperidine
SMILESc1ccc(C(SC2CC(N3CCCCC3)C2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H31NS/c1-5-13-23(14-6-1)28(24-15-7-2-8-16-24,25-17-9-3-10-18-25)30-27-21-26(22-27)29-19-11-4-12-20-29/h1-3,5-10,13-18,26-27H,4,11-12,19-22H2
InChIKeyCGKYPZKOINDFOT-UHFFFAOYSA-N
MW413.63 g/mol
LogP6.73
Rot. Bonds6

About 1-(3-tritylsulfanylcyclobutyl)piperidine

1-(3-tritylsulfanylcyclobutyl)piperidine (PubChem CID 25054157) has the molecular formula C28H31NS and a molecular weight of 413.63 g/mol. Its IUPAC name is 1-(3-tritylsulfanylcyclobutyl)piperidine.

Molecular Properties

Compound Name1-(3-tritylsulfanylcyclobutyl)piperidine
PubChem CID25054157
Molecular FormulaC28H31NS
Molecular Weight413.63 g/mol
Exact Mass413.22
IUPAC Name1-(3-tritylsulfanylcyclobutyl)piperidine
SMILESc1ccc(C(SC2CC(N3CCCCC3)C2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H31NS/c1-5-13-23(14-6-1)28(24-15-7-2-8-16-24,25-17-9-3-10-18-25)30-27-21-26(22-27)29-19-11-4-12-20-29/h1-3,5-10,13-18,26-27H,4,11-12,19-22H2
InChIKeyCGKYPZKOINDFOT-UHFFFAOYSA-N
XLogP6.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.63
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-(3-tritylsulfanylcyclobutyl)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-tritylsulfanylcyclobutyl)piperidine?
The IUPAC name of 1-(3-tritylsulfanylcyclobutyl)piperidine (CID 25054157) is 1-(3-tritylsulfanylcyclobutyl)piperidine.
What is the SMILES notation for 1-(3-tritylsulfanylcyclobutyl)piperidine?
The canonical SMILES for 1-(3-tritylsulfanylcyclobutyl)piperidine is c1ccc(C(SC2CC(N3CCCCC3)C2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(3-tritylsulfanylcyclobutyl)piperidine?
The InChIKey is CGKYPZKOINDFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NS/c1-5-13-23(14-6-1)28(24-15-7-2-8-16-24,25-17-9-3-10-18-25)30-27-21-26(22-27)29-19-11-4-12-20-29/h1-3,5-10,13-18,26-27H,4,11-12,19-22H2.
What are the key properties of 1-(3-tritylsulfanylcyclobutyl)piperidine?
1-(3-tritylsulfanylcyclobutyl)piperidine has a molecular weight of 413.63 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tritylsulfanylcyclobutyl)piperidine is sourced from PubChem (CID 25054157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).