4-[(3-aminophenyl)sulfinylmethyl]benzonitrile

C14H12N2OS — CID 81180375

IUPAC4-[(3-aminophenyl)sulfinylmethyl]benzonitrile
SMILESN#Cc1ccc(CS(=O)c2cccc(N)c2)cc1
InChIInChI=1S/C14H12N2OS/c15-9-11-4-6-12(7-5-11)10-18(17)14-3-1-2-13(16)8-14/h1-8H,10,16H2
InChIKeyDQJHSDNJXKDIBY-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.45
Rot. Bonds3

About 4-[(3-aminophenyl)sulfinylmethyl]benzonitrile

4-[(3-aminophenyl)sulfinylmethyl]benzonitrile (PubChem CID 81180375) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-[(3-aminophenyl)sulfinylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-aminophenyl)sulfinylmethyl]benzonitrile
PubChem CID81180375
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name4-[(3-aminophenyl)sulfinylmethyl]benzonitrile
SMILESN#Cc1ccc(CS(=O)c2cccc(N)c2)cc1
InChIInChI=1S/C14H12N2OS/c15-9-11-4-6-12(7-5-11)10-18(17)14-3-1-2-13(16)8-14/h1-8H,10,16H2
InChIKeyDQJHSDNJXKDIBY-UHFFFAOYSA-N
XLogP2.45
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.45
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 4-[(3-aminophenyl)sulfinylmethyl]benzonitrile?
The IUPAC name of 4-[(3-aminophenyl)sulfinylmethyl]benzonitrile (CID 81180375) is 4-[(3-aminophenyl)sulfinylmethyl]benzonitrile.
What is the SMILES notation for 4-[(3-aminophenyl)sulfinylmethyl]benzonitrile?
The canonical SMILES for 4-[(3-aminophenyl)sulfinylmethyl]benzonitrile is N#Cc1ccc(CS(=O)c2cccc(N)c2)cc1.
What is the InChIKey of 4-[(3-aminophenyl)sulfinylmethyl]benzonitrile?
The InChIKey is DQJHSDNJXKDIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS/c15-9-11-4-6-12(7-5-11)10-18(17)14-3-1-2-13(16)8-14/h1-8H,10,16H2.
What are the key properties of 4-[(3-aminophenyl)sulfinylmethyl]benzonitrile?
4-[(3-aminophenyl)sulfinylmethyl]benzonitrile has a molecular weight of 256.33 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminophenyl)sulfinylmethyl]benzonitrile is sourced from PubChem (CID 81180375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).