5-amino-2-(3-chlorophenyl)sulfanylbenzonitrile

C13H9ClN2S — CID 62648115

IUPAC5-amino-2-(3-chlorophenyl)sulfanylbenzonitrile
SMILESN#Cc1cc(N)ccc1Sc1cccc(Cl)c1
InChIInChI=1S/C13H9ClN2S/c14-10-2-1-3-12(7-10)17-13-5-4-11(16)6-9(13)8-15/h1-7H,16H2
InChIKeySQVSMZXCAOHVHX-UHFFFAOYSA-N
MW260.75 g/mol
LogP3.95
Rot. Bonds2

About 5-amino-2-(3-chlorophenyl)sulfanylbenzonitrile

5-amino-2-(3-chlorophenyl)sulfanylbenzonitrile (PubChem CID 62648115) has the molecular formula C13H9ClN2S and a molecular weight of 260.75 g/mol. Its IUPAC name is 5-amino-2-(3-chlorophenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name5-amino-2-(3-chlorophenyl)sulfanylbenzonitrile
PubChem CID62648115
Molecular FormulaC13H9ClN2S
Molecular Weight260.75 g/mol
Exact Mass260.02
IUPAC Name5-amino-2-(3-chlorophenyl)sulfanylbenzonitrile
SMILESN#Cc1cc(N)ccc1Sc1cccc(Cl)c1
InChIInChI=1S/C13H9ClN2S/c14-10-2-1-3-12(7-10)17-13-5-4-11(16)6-9(13)8-15/h1-7H,16H2
InChIKeySQVSMZXCAOHVHX-UHFFFAOYSA-N
XLogP3.95
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 53.95
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 5-amino-2-(3-chlorophenyl)sulfanylbenzonitrile?
The IUPAC name of 5-amino-2-(3-chlorophenyl)sulfanylbenzonitrile (CID 62648115) is 5-amino-2-(3-chlorophenyl)sulfanylbenzonitrile.
What is the SMILES notation for 5-amino-2-(3-chlorophenyl)sulfanylbenzonitrile?
The canonical SMILES for 5-amino-2-(3-chlorophenyl)sulfanylbenzonitrile is N#Cc1cc(N)ccc1Sc1cccc(Cl)c1.
What is the InChIKey of 5-amino-2-(3-chlorophenyl)sulfanylbenzonitrile?
The InChIKey is SQVSMZXCAOHVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2S/c14-10-2-1-3-12(7-10)17-13-5-4-11(16)6-9(13)8-15/h1-7H,16H2.
What are the key properties of 5-amino-2-(3-chlorophenyl)sulfanylbenzonitrile?
5-amino-2-(3-chlorophenyl)sulfanylbenzonitrile has a molecular weight of 260.75 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-chlorophenyl)sulfanylbenzonitrile is sourced from PubChem (CID 62648115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).