3-[(2-amino-5-methylphenyl)sulfinylmethyl]benzonitrile

C15H14N2OS — CID 81183808

IUPAC3-[(2-amino-5-methylphenyl)sulfinylmethyl]benzonitrile
SMILESCc1ccc(N)c(S(=O)Cc2cccc(C#N)c2)c1
InChIInChI=1S/C15H14N2OS/c1-11-5-6-14(17)15(7-11)19(18)10-13-4-2-3-12(8-13)9-16/h2-8H,10,17H2,1H3
InChIKeyTUMYITURWMSYET-UHFFFAOYSA-N
MW270.36 g/mol
LogP2.76
Rot. Bonds3

About 3-[(2-amino-5-methylphenyl)sulfinylmethyl]benzonitrile

3-[(2-amino-5-methylphenyl)sulfinylmethyl]benzonitrile (PubChem CID 81183808) has the molecular formula C15H14N2OS and a molecular weight of 270.36 g/mol. Its IUPAC name is 3-[(2-amino-5-methylphenyl)sulfinylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-amino-5-methylphenyl)sulfinylmethyl]benzonitrile
PubChem CID81183808
Molecular FormulaC15H14N2OS
Molecular Weight270.36 g/mol
Exact Mass270.08
IUPAC Name3-[(2-amino-5-methylphenyl)sulfinylmethyl]benzonitrile
SMILESCc1ccc(N)c(S(=O)Cc2cccc(C#N)c2)c1
InChIInChI=1S/C15H14N2OS/c1-11-5-6-14(17)15(7-11)19(18)10-13-4-2-3-12(8-13)9-16/h2-8H,10,17H2,1H3
InChIKeyTUMYITURWMSYET-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

4-[(2,5-dimethylphenyl)sulfinylmethyl]benzonitrile
CID 64691074
3-[(4-amino-2,6-difluorophenyl)sulfinylmethyl]benzonitrile
CID 61369619
3-[(2-amino-5-methylphenoxy)methyl]benzonitrile
CID 24706881
4-[(2-aminophenyl)sulfinylmethyl]-3-methylbenzonitrile
CID 114485215
4-[(2,5-dimethylphenyl)sulfinylmethyl]-3-methylbenzonitrile
CID 114486091
3-(4-aminobutan-2-ylsulfinylmethyl)benzonitrile
CID 81195170
3-[(3-cyanophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80549336
N-(3-cyanophenyl)-2-[(3-methylphenyl)methylsulfinyl]acetamide
CID 86927196
(3-cyanophenyl)methyl 2,5-dimethylbenzoate
CID 8534932
3-(2-aminobutylsulfinylmethyl)benzonitrile
CID 81188233
3-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]benzonitrile
CID 61368824
3-(pentylsulfinylmethyl)benzonitrile
CID 103912051

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-5-methylphenyl)sulfinylmethyl]benzonitrile?
The IUPAC name of 3-[(2-amino-5-methylphenyl)sulfinylmethyl]benzonitrile (CID 81183808) is 3-[(2-amino-5-methylphenyl)sulfinylmethyl]benzonitrile.
What is the SMILES notation for 3-[(2-amino-5-methylphenyl)sulfinylmethyl]benzonitrile?
The canonical SMILES for 3-[(2-amino-5-methylphenyl)sulfinylmethyl]benzonitrile is Cc1ccc(N)c(S(=O)Cc2cccc(C#N)c2)c1.
What is the InChIKey of 3-[(2-amino-5-methylphenyl)sulfinylmethyl]benzonitrile?
The InChIKey is TUMYITURWMSYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS/c1-11-5-6-14(17)15(7-11)19(18)10-13-4-2-3-12(8-13)9-16/h2-8H,10,17H2,1H3.
What are the key properties of 3-[(2-amino-5-methylphenyl)sulfinylmethyl]benzonitrile?
3-[(2-amino-5-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 3-[(2-amino-5-methylphenyl)sulfinylmethyl]benzonitrile is sourced from PubChem (CID 81183808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).