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

C14H12N2OS — CID 61297850

IUPAC5-amino-2-(3-methoxyphenyl)sulfanylbenzonitrile
SMILESCOc1cccc(Sc2ccc(N)cc2C#N)c1
InChIInChI=1S/C14H12N2OS/c1-17-12-3-2-4-13(8-12)18-14-6-5-11(16)7-10(14)9-15/h2-8H,16H2,1H3
InChIKeyATCAGSSRVWZDFB-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.30
Rot. Bonds3

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

5-amino-2-(3-methoxyphenyl)sulfanylbenzonitrile (PubChem CID 61297850) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 5-amino-2-(3-methoxyphenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name5-amino-2-(3-methoxyphenyl)sulfanylbenzonitrile
PubChem CID61297850
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name5-amino-2-(3-methoxyphenyl)sulfanylbenzonitrile
SMILESCOc1cccc(Sc2ccc(N)cc2C#N)c1
InChIInChI=1S/C14H12N2OS/c1-17-12-3-2-4-13(8-12)18-14-6-5-11(16)7-10(14)9-15/h2-8H,16H2,1H3
InChIKeyATCAGSSRVWZDFB-UHFFFAOYSA-N
XLogP3.30
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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4-chloro-2-(3-methoxyphenyl)sulfanylbenzonitrile
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5-amino-2-(4-methylphenyl)sulfanylbenzonitrile
CID 2767428
5-amino-2-(3-methoxyphenyl)benzonitrile
CID 171663277
2-(3-methoxyphenyl)sulfanyl-5-nitroaniline
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5-amino-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
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4-(4-methoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile
CID 91878360
2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile
CID 114017345
5-(3-methoxyphenyl)sulfanyl-2-nitrobenzonitrile
CID 86220177
5-amino-2-[(3-methoxyphenyl)methoxy]benzonitrile
CID 55134763
4-(3-methoxyphenyl)sulfanyl-2,6-dimethylpyridine-3-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-methoxyphenyl)sulfanylbenzonitrile?
The IUPAC name of 5-amino-2-(3-methoxyphenyl)sulfanylbenzonitrile (CID 61297850) is 5-amino-2-(3-methoxyphenyl)sulfanylbenzonitrile.
What is the SMILES notation for 5-amino-2-(3-methoxyphenyl)sulfanylbenzonitrile?
The canonical SMILES for 5-amino-2-(3-methoxyphenyl)sulfanylbenzonitrile is COc1cccc(Sc2ccc(N)cc2C#N)c1.
What is the InChIKey of 5-amino-2-(3-methoxyphenyl)sulfanylbenzonitrile?
The InChIKey is ATCAGSSRVWZDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS/c1-17-12-3-2-4-13(8-12)18-14-6-5-11(16)7-10(14)9-15/h2-8H,16H2,1H3.
What are the key properties of 5-amino-2-(3-methoxyphenyl)sulfanylbenzonitrile?
5-amino-2-(3-methoxyphenyl)sulfanylbenzonitrile has a molecular weight of 256.33 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-methoxyphenyl)sulfanylbenzonitrile is sourced from PubChem (CID 61297850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).