(2-cyano-4-methylphenyl) thiocyanate

C9H6N2S — CID 142372966

IUPAC(2-cyano-4-methylphenyl) thiocyanate
SMILESCc1ccc(SC#N)c(C#N)c1
InChIInChI=1S/C9H6N2S/c1-7-2-3-9(12-6-11)8(4-7)5-10/h2-4H,1H3
InChIKeyCJIXTQZVBLIWOA-UHFFFAOYSA-N
MW174.23 g/mol
LogP2.44
Rot. Bonds1

About (2-cyano-4-methylphenyl) thiocyanate

(2-cyano-4-methylphenyl) thiocyanate (PubChem CID 142372966) has the molecular formula C9H6N2S and a molecular weight of 174.23 g/mol. Its IUPAC name is (2-cyano-4-methylphenyl) thiocyanate.

Molecular Properties

Compound Name(2-cyano-4-methylphenyl) thiocyanate
PubChem CID142372966
Molecular FormulaC9H6N2S
Molecular Weight174.23 g/mol
Exact Mass174.03
IUPAC Name(2-cyano-4-methylphenyl) thiocyanate
SMILESCc1ccc(SC#N)c(C#N)c1
InChIInChI=1S/C9H6N2S/c1-7-2-3-9(12-6-11)8(4-7)5-10/h2-4H,1H3
InChIKeyCJIXTQZVBLIWOA-UHFFFAOYSA-N
XLogP2.44
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.23
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(4-amino-2-cyanophenyl) thiocyanate
CID 19612245
5-methyl-2-(2-methylpropylsulfanyl)benzonitrile
CID 82265016
2-(3-hydroxybutan-2-ylsulfanyl)-5-methylbenzonitrile
CID 107931026
5-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 107930967
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-methylbenzonitrile
CID 114017353
2-(3,4-dichlorophenyl)sulfanyl-5-methylbenzonitrile
CID 114017358
2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile
CID 114017345
5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
CID 107930978
2-(3-chlorophenyl)sulfanyl-5-methylbenzonitrile
CID 107930974
5-methyl-2-pyridin-2-ylsulfanylbenzonitrile
CID 107930929
2-(cyclopentylmethylsulfanyl)-5-methylbenzonitrile
CID 107930985
CID 89010691
CID 89010691

Frequently Asked Questions

What is the IUPAC name of (2-cyano-4-methylphenyl) thiocyanate?
The IUPAC name of (2-cyano-4-methylphenyl) thiocyanate (CID 142372966) is (2-cyano-4-methylphenyl) thiocyanate.
What is the SMILES notation for (2-cyano-4-methylphenyl) thiocyanate?
The canonical SMILES for (2-cyano-4-methylphenyl) thiocyanate is Cc1ccc(SC#N)c(C#N)c1.
What is the InChIKey of (2-cyano-4-methylphenyl) thiocyanate?
The InChIKey is CJIXTQZVBLIWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S/c1-7-2-3-9(12-6-11)8(4-7)5-10/h2-4H,1H3.
What are the key properties of (2-cyano-4-methylphenyl) thiocyanate?
(2-cyano-4-methylphenyl) thiocyanate has a molecular weight of 174.23 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-4-methylphenyl) thiocyanate is sourced from PubChem (CID 142372966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).