4-tert-butyl-2-(2-methoxyethylsulfinyl)cyclohexane-1-carbonitrile

C14H25NO2S — CID 64691350

IUPAC4-tert-butyl-2-(2-methoxyethylsulfinyl)cyclohexane-1-carbonitrile
SMILESCOCCS(=O)C1CC(C(C)(C)C)CCC1C#N
InChIInChI=1S/C14H25NO2S/c1-14(2,3)12-6-5-11(10-15)13(9-12)18(16)8-7-17-4/h11-13H,5-9H2,1-4H3
InChIKeyAOTGFPHQDPPEJM-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.74
Rot. Bonds4

About 4-tert-butyl-2-(2-methoxyethylsulfinyl)cyclohexane-1-carbonitrile

4-tert-butyl-2-(2-methoxyethylsulfinyl)cyclohexane-1-carbonitrile (PubChem CID 64691350) has the molecular formula C14H25NO2S and a molecular weight of 271.43 g/mol. Its IUPAC name is 4-tert-butyl-2-(2-methoxyethylsulfinyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-2-(2-methoxyethylsulfinyl)cyclohexane-1-carbonitrile
PubChem CID64691350
Molecular FormulaC14H25NO2S
Molecular Weight271.43 g/mol
Exact Mass271.16
IUPAC Name4-tert-butyl-2-(2-methoxyethylsulfinyl)cyclohexane-1-carbonitrile
SMILESCOCCS(=O)C1CC(C(C)(C)C)CCC1C#N
InChIInChI=1S/C14H25NO2S/c1-14(2,3)12-6-5-11(10-15)13(9-12)18(16)8-7-17-4/h11-13H,5-9H2,1-4H3
InChIKeyAOTGFPHQDPPEJM-UHFFFAOYSA-N
XLogP2.74
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-tert-butyl-2-(2-methoxyethylsulfinyl)cyclohexane-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 4-tert-butyl-2-(2-methoxyethylsulfinyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-tert-butyl-2-(2-methoxyethylsulfinyl)cyclohexane-1-carbonitrile (CID 64691350) is 4-tert-butyl-2-(2-methoxyethylsulfinyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-tert-butyl-2-(2-methoxyethylsulfinyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-tert-butyl-2-(2-methoxyethylsulfinyl)cyclohexane-1-carbonitrile is COCCS(=O)C1CC(C(C)(C)C)CCC1C#N.
What is the InChIKey of 4-tert-butyl-2-(2-methoxyethylsulfinyl)cyclohexane-1-carbonitrile?
The InChIKey is AOTGFPHQDPPEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2S/c1-14(2,3)12-6-5-11(10-15)13(9-12)18(16)8-7-17-4/h11-13H,5-9H2,1-4H3.
What are the key properties of 4-tert-butyl-2-(2-methoxyethylsulfinyl)cyclohexane-1-carbonitrile?
4-tert-butyl-2-(2-methoxyethylsulfinyl)cyclohexane-1-carbonitrile has a molecular weight of 271.43 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2-methoxyethylsulfinyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 64691350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).