2-[(2-amino-4-methylphenyl)sulfinylmethyl]benzonitrile

C15H14N2OS — CID 81180697

IUPAC2-[(2-amino-4-methylphenyl)sulfinylmethyl]benzonitrile
SMILESCc1ccc(S(=O)Cc2ccccc2C#N)c(N)c1
InChIInChI=1S/C15H14N2OS/c1-11-6-7-15(14(17)8-11)19(18)10-13-5-3-2-4-12(13)9-16/h2-8H,10,17H2,1H3
InChIKeyGGUCFCGIESMTSD-UHFFFAOYSA-N
MW270.36 g/mol
LogP2.76
Rot. Bonds3

About 2-[(2-amino-4-methylphenyl)sulfinylmethyl]benzonitrile

2-[(2-amino-4-methylphenyl)sulfinylmethyl]benzonitrile (PubChem CID 81180697) has the molecular formula C15H14N2OS and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-[(2-amino-4-methylphenyl)sulfinylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(2-amino-4-methylphenyl)sulfinylmethyl]benzonitrile
PubChem CID81180697
Molecular FormulaC15H14N2OS
Molecular Weight270.36 g/mol
Exact Mass270.08
IUPAC Name2-[(2-amino-4-methylphenyl)sulfinylmethyl]benzonitrile
SMILESCc1ccc(S(=O)Cc2ccccc2C#N)c(N)c1
InChIInChI=1S/C15H14N2OS/c1-11-6-7-15(14(17)8-11)19(18)10-13-5-3-2-4-12(13)9-16/h2-8H,10,17H2,1H3
InChIKeyGGUCFCGIESMTSD-UHFFFAOYSA-N
XLogP2.76
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-4-methylphenyl)methylsulfinyl]-5-methylaniline
CID 106870995
2-[(2,4-difluorophenyl)sulfinylmethyl]benzonitrile
CID 64689687
2-[(2-methoxy-5-methylphenyl)methylsulfinyl]-5-methylaniline
CID 81181331
2-[(2-amino-4-methylphenyl)sulfonylmethyl]benzonitrile
CID 81180802
2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]-5-methylaniline
CID 104795741
2-(methylsulfinylmethyl)benzonitrile
CID 64692362
4-[(2-aminophenyl)sulfinylmethyl]-3-methylbenzonitrile
CID 114485215
2-[(2,5-dimethylphenyl)methylsulfinyl]-5-fluoroaniline
CID 81184350
3-[(2-amino-4-methylphenyl)sulfinylmethyl]phenol
CID 81180617
(2-cyanophenyl)methyl 2-amino-5-methylbenzoate
CID 60768737
2-[(3-amino-2-methylpropyl)sulfinylmethyl]benzonitrile
CID 81202370
2-(pyridin-2-ylsulfinylmethyl)benzonitrile
CID 22764706

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methylphenyl)sulfinylmethyl]benzonitrile?
The IUPAC name of 2-[(2-amino-4-methylphenyl)sulfinylmethyl]benzonitrile (CID 81180697) is 2-[(2-amino-4-methylphenyl)sulfinylmethyl]benzonitrile.
What is the SMILES notation for 2-[(2-amino-4-methylphenyl)sulfinylmethyl]benzonitrile?
The canonical SMILES for 2-[(2-amino-4-methylphenyl)sulfinylmethyl]benzonitrile is Cc1ccc(S(=O)Cc2ccccc2C#N)c(N)c1.
What is the InChIKey of 2-[(2-amino-4-methylphenyl)sulfinylmethyl]benzonitrile?
The InChIKey is GGUCFCGIESMTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS/c1-11-6-7-15(14(17)8-11)19(18)10-13-5-3-2-4-12(13)9-16/h2-8H,10,17H2,1H3.
What are the key properties of 2-[(2-amino-4-methylphenyl)sulfinylmethyl]benzonitrile?
2-[(2-amino-4-methylphenyl)sulfinylmethyl]benzonitrile has a molecular weight of 270.36 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methylphenyl)sulfinylmethyl]benzonitrile is sourced from PubChem (CID 81180697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).