3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile

C16H22N2OS — CID 102612783

IUPAC3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile
SMILESCSCC(C)(O)CNC1CC(C#N)(c2ccccc2)C1
InChIInChI=1S/C16H22N2OS/c1-15(19,12-20-2)11-18-14-8-16(9-14,10-17)13-6-4-3-5-7-13/h3-7,14,18-19H,8-9,11-12H2,1-2H3
InChIKeyPUZRAGWMXXMQCP-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.31
Rot. Bonds6

About 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile

3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile (PubChem CID 102612783) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile
PubChem CID102612783
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile
SMILESCSCC(C)(O)CNC1CC(C#N)(c2ccccc2)C1
InChIInChI=1S/C16H22N2OS/c1-15(19,12-20-2)11-18-14-8-16(9-14,10-17)13-6-4-3-5-7-13/h3-7,14,18-19H,8-9,11-12H2,1-2H3
InChIKeyPUZRAGWMXXMQCP-UHFFFAOYSA-N
XLogP2.31
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-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-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile?
The IUPAC name of 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile (CID 102612783) is 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile?
The canonical SMILES for 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile is CSCC(C)(O)CNC1CC(C#N)(c2ccccc2)C1.
What is the InChIKey of 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile?
The InChIKey is PUZRAGWMXXMQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-15(19,12-20-2)11-18-14-8-16(9-14,10-17)13-6-4-3-5-7-13/h3-7,14,18-19H,8-9,11-12H2,1-2H3.
What are the key properties of 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile?
3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile has a molecular weight of 290.43 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile is sourced from PubChem (CID 102612783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).