2-amino-3-(4-chlorophenyl)sulfanyl-2-cyclopropylpropanenitrile

C12H13ClN2S — CID 63907182

IUPAC2-amino-3-(4-chlorophenyl)sulfanyl-2-cyclopropylpropanenitrile
SMILESN#CC(N)(CSc1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C12H13ClN2S/c13-10-3-5-11(6-4-10)16-8-12(15,7-14)9-1-2-9/h3-6,9H,1-2,8,15H2
InChIKeyZCGOFVWLKZFPMU-UHFFFAOYSA-N
MW252.77 g/mol
LogP3.06
Rot. Bonds4

About 2-amino-3-(4-chlorophenyl)sulfanyl-2-cyclopropylpropanenitrile

2-amino-3-(4-chlorophenyl)sulfanyl-2-cyclopropylpropanenitrile (PubChem CID 63907182) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 2-amino-3-(4-chlorophenyl)sulfanyl-2-cyclopropylpropanenitrile.

Molecular Properties

Compound Name2-amino-3-(4-chlorophenyl)sulfanyl-2-cyclopropylpropanenitrile
PubChem CID63907182
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name2-amino-3-(4-chlorophenyl)sulfanyl-2-cyclopropylpropanenitrile
SMILESN#CC(N)(CSc1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C12H13ClN2S/c13-10-3-5-11(6-4-10)16-8-12(15,7-14)9-1-2-9/h3-6,9H,1-2,8,15H2
InChIKeyZCGOFVWLKZFPMU-UHFFFAOYSA-N
XLogP3.06
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-chlorophenyl)sulfanyl-2-cyclopropylpropanenitrile?
The IUPAC name of 2-amino-3-(4-chlorophenyl)sulfanyl-2-cyclopropylpropanenitrile (CID 63907182) is 2-amino-3-(4-chlorophenyl)sulfanyl-2-cyclopropylpropanenitrile.
What is the SMILES notation for 2-amino-3-(4-chlorophenyl)sulfanyl-2-cyclopropylpropanenitrile?
The canonical SMILES for 2-amino-3-(4-chlorophenyl)sulfanyl-2-cyclopropylpropanenitrile is N#CC(N)(CSc1ccc(Cl)cc1)C1CC1.
What is the InChIKey of 2-amino-3-(4-chlorophenyl)sulfanyl-2-cyclopropylpropanenitrile?
The InChIKey is ZCGOFVWLKZFPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c13-10-3-5-11(6-4-10)16-8-12(15,7-14)9-1-2-9/h3-6,9H,1-2,8,15H2.
What are the key properties of 2-amino-3-(4-chlorophenyl)sulfanyl-2-cyclopropylpropanenitrile?
2-amino-3-(4-chlorophenyl)sulfanyl-2-cyclopropylpropanenitrile has a molecular weight of 252.77 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-chlorophenyl)sulfanyl-2-cyclopropylpropanenitrile is sourced from PubChem (CID 63907182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).