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

C₁₂H₁₃ClN₂S — CID 63907182

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 Name: 2-amino-3-(4-chlorophenyl)sulfanyl-2-cyclopropylpropanenitrile
• PubChem CID: 63907182
• Molecular Formula: C₁₂H₁₃ClN₂S
• Molecular Weight: 252.77 g/mol
• Exact Mass: 252.05
• IUPAC Name: 2-amino-3-(4-chlorophenyl)sulfanyl-2-cyclopropylpropanenitrile
• SMILES: N#CC(N)(CSc1ccc(Cl)cc1)C1CC1
• InChI: 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
• InChIKey: ZCGOFVWLKZFPMU-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 49.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	252.77
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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).

Sources

• PubChem CID 63907182 — identifiers, structure, computed properties (public domain)

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