4-methylsulfanyl-1,3-benzoxazole-2-carbonitrile

C9H6N2OS — CID 130784594

IUPAC4-methylsulfanyl-1,3-benzoxazole-2-carbonitrile
SMILESCSc1cccc2oc(C#N)nc12
InChIInChI=1S/C9H6N2OS/c1-13-7-4-2-3-6-9(7)11-8(5-10)12-6/h2-4H,1H3
InChIKeyVVQYFYSDCWAIAB-UHFFFAOYSA-N
MW190.23 g/mol
LogP2.42
Rot. Bonds1

About 4-methylsulfanyl-1,3-benzoxazole-2-carbonitrile

4-methylsulfanyl-1,3-benzoxazole-2-carbonitrile (PubChem CID 130784594) has the molecular formula C9H6N2OS and a molecular weight of 190.23 g/mol. Its IUPAC name is 4-methylsulfanyl-1,3-benzoxazole-2-carbonitrile.

Molecular Properties

Compound Name4-methylsulfanyl-1,3-benzoxazole-2-carbonitrile
PubChem CID130784594
Molecular FormulaC9H6N2OS
Molecular Weight190.23 g/mol
Exact Mass190.02
IUPAC Name4-methylsulfanyl-1,3-benzoxazole-2-carbonitrile
SMILESCSc1cccc2oc(C#N)nc12
InChIInChI=1S/C9H6N2OS/c1-13-7-4-2-3-6-9(7)11-8(5-10)12-6/h2-4H,1H3
InChIKeyVVQYFYSDCWAIAB-UHFFFAOYSA-N
XLogP2.42
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.23
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-methylsulfanyl-1,3-benzoxazole-2-carbonitrile 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

4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carbonitrile
CID 119013438
4-(2-chloroacetyl)-1,3-benzoxazole-2-carbonitrile
CID 131374256
4-methylsulfanyl-1H-benzimidazole-2-carbonitrile
CID 130850915
2-fluoro-1,3-benzoxazole-4-carbonitrile
CID 118816361
2-ethyl-1,3-benzoxazole-4-carbonitrile
CID 130769344
2-chloro-4-methylsulfanyl-1,3-benzothiazole
CID 70371093
6-fluoro-1,3-benzoxazole-2-carbonitrile
CID 119083065
2-iodo-6-methylsulfanylbenzonitrile
CID 90127102
2-(3-amino-5-methylpyrazol-1-yl)-6-methylsulfanylbenzonitrile
CID 114253381
2-methylsulfanyl-6-pyridin-4-ylsulfanylbenzonitrile
CID 113385911
2-(bromomethyl)-1,3-benzoxazole-4-carbonitrile
CID 130786873
6-(methylamino)-1,3-benzoxazole-2-carbonitrile
CID 46908315

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-1,3-benzoxazole-2-carbonitrile?
The IUPAC name of 4-methylsulfanyl-1,3-benzoxazole-2-carbonitrile (CID 130784594) is 4-methylsulfanyl-1,3-benzoxazole-2-carbonitrile.
What is the SMILES notation for 4-methylsulfanyl-1,3-benzoxazole-2-carbonitrile?
The canonical SMILES for 4-methylsulfanyl-1,3-benzoxazole-2-carbonitrile is CSc1cccc2oc(C#N)nc12.
What is the InChIKey of 4-methylsulfanyl-1,3-benzoxazole-2-carbonitrile?
The InChIKey is VVQYFYSDCWAIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2OS/c1-13-7-4-2-3-6-9(7)11-8(5-10)12-6/h2-4H,1H3.
What are the key properties of 4-methylsulfanyl-1,3-benzoxazole-2-carbonitrile?
4-methylsulfanyl-1,3-benzoxazole-2-carbonitrile has a molecular weight of 190.23 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1,3-benzoxazole-2-carbonitrile is sourced from PubChem (CID 130784594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).