3-tert-butyl-1-phenylsulfanylcyclobutane-1-carbonitrile

C15H19NS — CID 65142093

IUPAC3-tert-butyl-1-phenylsulfanylcyclobutane-1-carbonitrile
SMILESCC(C)(C)C1CC(C#N)(Sc2ccccc2)C1
InChIInChI=1S/C15H19NS/c1-14(2,3)12-9-15(10-12,11-16)17-13-7-5-4-6-8-13/h4-8,12H,9-10H2,1-3H3
InChIKeyZYNGSYXGILLOBZ-UHFFFAOYSA-N
MW245.39 g/mol
LogP4.50
Rot. Bonds2

About 3-tert-butyl-1-phenylsulfanylcyclobutane-1-carbonitrile

3-tert-butyl-1-phenylsulfanylcyclobutane-1-carbonitrile (PubChem CID 65142093) has the molecular formula C15H19NS and a molecular weight of 245.39 g/mol. Its IUPAC name is 3-tert-butyl-1-phenylsulfanylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-tert-butyl-1-phenylsulfanylcyclobutane-1-carbonitrile
PubChem CID65142093
Molecular FormulaC15H19NS
Molecular Weight245.39 g/mol
Exact Mass245.12
IUPAC Name3-tert-butyl-1-phenylsulfanylcyclobutane-1-carbonitrile
SMILESCC(C)(C)C1CC(C#N)(Sc2ccccc2)C1
InChIInChI=1S/C15H19NS/c1-14(2,3)12-9-15(10-12,11-16)17-13-7-5-4-6-8-13/h4-8,12H,9-10H2,1-3H3
InChIKeyZYNGSYXGILLOBZ-UHFFFAOYSA-N
XLogP4.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-tert-butyl-1-phenylsulfanylcyclobutane-1-carbonitrile 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 3-tert-butyl-1-phenylsulfanylcyclobutane-1-carbonitrile?
The IUPAC name of 3-tert-butyl-1-phenylsulfanylcyclobutane-1-carbonitrile (CID 65142093) is 3-tert-butyl-1-phenylsulfanylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3-tert-butyl-1-phenylsulfanylcyclobutane-1-carbonitrile?
The canonical SMILES for 3-tert-butyl-1-phenylsulfanylcyclobutane-1-carbonitrile is CC(C)(C)C1CC(C#N)(Sc2ccccc2)C1.
What is the InChIKey of 3-tert-butyl-1-phenylsulfanylcyclobutane-1-carbonitrile?
The InChIKey is ZYNGSYXGILLOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NS/c1-14(2,3)12-9-15(10-12,11-16)17-13-7-5-4-6-8-13/h4-8,12H,9-10H2,1-3H3.
What are the key properties of 3-tert-butyl-1-phenylsulfanylcyclobutane-1-carbonitrile?
3-tert-butyl-1-phenylsulfanylcyclobutane-1-carbonitrile has a molecular weight of 245.39 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-phenylsulfanylcyclobutane-1-carbonitrile is sourced from PubChem (CID 65142093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).