2-[1-[(2-amino-4-chlorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile

C12H13ClN2S — CID 65495655

IUPAC2-[1-[(2-amino-4-chlorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CSc2ccc(Cl)cc2N)CC1
InChIInChI=1S/C12H13ClN2S/c13-9-1-2-11(10(15)7-9)16-8-12(3-4-12)5-6-14/h1-2,7H,3-5,8,15H2
InChIKeyKFZJYJSSPZROGH-UHFFFAOYSA-N
MW252.77 g/mol
LogP3.71
Rot. Bonds4

About 2-[1-[(2-amino-4-chlorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile

2-[1-[(2-amino-4-chlorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile (PubChem CID 65495655) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 2-[1-[(2-amino-4-chlorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(2-amino-4-chlorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile
PubChem CID65495655
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name2-[1-[(2-amino-4-chlorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CSc2ccc(Cl)cc2N)CC1
InChIInChI=1S/C12H13ClN2S/c13-9-1-2-11(10(15)7-9)16-8-12(3-4-12)5-6-14/h1-2,7H,3-5,8,15H2
InChIKeyKFZJYJSSPZROGH-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-amino-4-chlorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(2-amino-4-chlorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile (CID 65495655) is 2-[1-[(2-amino-4-chlorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(2-amino-4-chlorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(2-amino-4-chlorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile is N#CCC1(CSc2ccc(Cl)cc2N)CC1.
What is the InChIKey of 2-[1-[(2-amino-4-chlorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile?
The InChIKey is KFZJYJSSPZROGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c13-9-1-2-11(10(15)7-9)16-8-12(3-4-12)5-6-14/h1-2,7H,3-5,8,15H2.
What are the key properties of 2-[1-[(2-amino-4-chlorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile?
2-[1-[(2-amino-4-chlorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile has a molecular weight of 252.77 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-amino-4-chlorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65495655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).