2-[1-[(4-amino-3-chlorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile

C12H13ClN2OS — CID 81201233

IUPAC2-[1-[(4-amino-3-chlorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CS(=O)c2ccc(N)c(Cl)c2)CC1
InChIInChI=1S/C12H13ClN2OS/c13-10-7-9(1-2-11(10)15)17(16)8-12(3-4-12)5-6-14/h1-2,7H,3-5,8,15H2
InChIKeyPEZRENUMVXFOOL-UHFFFAOYSA-N
MW268.77 g/mol
LogP2.72
Rot. Bonds4

About 2-[1-[(4-amino-3-chlorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile

2-[1-[(4-amino-3-chlorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile (PubChem CID 81201233) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 2-[1-[(4-amino-3-chlorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(4-amino-3-chlorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile
PubChem CID81201233
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name2-[1-[(4-amino-3-chlorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CS(=O)c2ccc(N)c(Cl)c2)CC1
InChIInChI=1S/C12H13ClN2OS/c13-10-7-9(1-2-11(10)15)17(16)8-12(3-4-12)5-6-14/h1-2,7H,3-5,8,15H2
InChIKeyPEZRENUMVXFOOL-UHFFFAOYSA-N
XLogP2.72
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 52.72
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-[(4-amino-3-chlorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(4-amino-3-chlorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile (CID 81201233) is 2-[1-[(4-amino-3-chlorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(4-amino-3-chlorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(4-amino-3-chlorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile is N#CCC1(CS(=O)c2ccc(N)c(Cl)c2)CC1.
What is the InChIKey of 2-[1-[(4-amino-3-chlorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile?
The InChIKey is PEZRENUMVXFOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c13-10-7-9(1-2-11(10)15)17(16)8-12(3-4-12)5-6-14/h1-2,7H,3-5,8,15H2.
What are the key properties of 2-[1-[(4-amino-3-chlorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile?
2-[1-[(4-amino-3-chlorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile has a molecular weight of 268.77 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-amino-3-chlorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 81201233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).