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

C16H16N2O2S — CID 81187266

IUPAC5-[(2-amino-3-methylphenyl)sulfinylmethyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CS(=O)c2cccc(C)c2N)cc1C#N
InChIInChI=1S/C16H16N2O2S/c1-11-4-3-5-15(16(11)18)21(19)10-12-6-7-14(20-2)13(8-12)9-17/h3-8H,10,18H2,1-2H3
InChIKeyFMZVWPBMNPQOIJ-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.77
Rot. Bonds4

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

5-[(2-amino-3-methylphenyl)sulfinylmethyl]-2-methoxybenzonitrile (PubChem CID 81187266) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 5-[(2-amino-3-methylphenyl)sulfinylmethyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(2-amino-3-methylphenyl)sulfinylmethyl]-2-methoxybenzonitrile
PubChem CID81187266
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name5-[(2-amino-3-methylphenyl)sulfinylmethyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CS(=O)c2cccc(C)c2N)cc1C#N
InChIInChI=1S/C16H16N2O2S/c1-11-4-3-5-15(16(11)18)21(19)10-12-6-7-14(20-2)13(8-12)9-17/h3-8H,10,18H2,1-2H3
InChIKeyFMZVWPBMNPQOIJ-UHFFFAOYSA-N
XLogP2.77
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(2-amino-3-methylphenyl)sulfinylmethyl]-2-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-methoxyphenyl)methylsulfinyl]-6-methylaniline
CID 81186594
2-[(4-chlorophenyl)methylsulfinyl]-6-methylaniline
CID 81186937
2-methoxy-5-(3-methylbutan-2-ylsulfinylmethyl)benzonitrile
CID 103825955
5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
CID 71756830
2-[2-(2-methoxyphenoxy)ethylsulfinyl]-6-methylaniline
CID 81186674
5-(azetidin-3-ylmethylsulfinylmethyl)-2-methoxybenzonitrile
CID 81196115
4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-methoxybenzonitrile
CID 106794550
ethyl 2-(3-cyano-4-methoxyphenyl)acetate
CID 134652114
5-[[2-(bromomethyl)-6-methylphenoxy]methyl]-2-methoxybenzonitrile
CID 115956914
4-(tert-butylsulfinylmethyl)-2-methoxybenzonitrile
CID 106794411
4-[(2-methoxyphenyl)sulfinylmethyl]pyridine-2-carbonitrile
CID 64692489
2-methoxy-5-(phenylmethoxymethyl)benzonitrile
CID 65343797

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-3-methylphenyl)sulfinylmethyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(2-amino-3-methylphenyl)sulfinylmethyl]-2-methoxybenzonitrile (CID 81187266) is 5-[(2-amino-3-methylphenyl)sulfinylmethyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(2-amino-3-methylphenyl)sulfinylmethyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(2-amino-3-methylphenyl)sulfinylmethyl]-2-methoxybenzonitrile is COc1ccc(CS(=O)c2cccc(C)c2N)cc1C#N.
What is the InChIKey of 5-[(2-amino-3-methylphenyl)sulfinylmethyl]-2-methoxybenzonitrile?
The InChIKey is FMZVWPBMNPQOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-11-4-3-5-15(16(11)18)21(19)10-12-6-7-14(20-2)13(8-12)9-17/h3-8H,10,18H2,1-2H3.
What are the key properties of 5-[(2-amino-3-methylphenyl)sulfinylmethyl]-2-methoxybenzonitrile?
5-[(2-amino-3-methylphenyl)sulfinylmethyl]-2-methoxybenzonitrile has a molecular weight of 300.38 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-3-methylphenyl)sulfinylmethyl]-2-methoxybenzonitrile is sourced from PubChem (CID 81187266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).