3-methyl-2-(3-methylbutan-2-ylsulfanyl)benzonitrile

C13H17NS — CID 107749340

IUPAC3-methyl-2-(3-methylbutan-2-ylsulfanyl)benzonitrile
SMILESCc1cccc(C#N)c1SC(C)C(C)C
InChIInChI=1S/C13H17NS/c1-9(2)11(4)15-13-10(3)6-5-7-12(13)8-14/h5-7,9,11H,1-4H3
InChIKeyYSNWXVANLLGBAO-UHFFFAOYSA-N
MW219.35 g/mol
LogP4.00
Rot. Bonds3

About 3-methyl-2-(3-methylbutan-2-ylsulfanyl)benzonitrile

3-methyl-2-(3-methylbutan-2-ylsulfanyl)benzonitrile (PubChem CID 107749340) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is 3-methyl-2-(3-methylbutan-2-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name3-methyl-2-(3-methylbutan-2-ylsulfanyl)benzonitrile
PubChem CID107749340
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name3-methyl-2-(3-methylbutan-2-ylsulfanyl)benzonitrile
SMILESCc1cccc(C#N)c1SC(C)C(C)C
InChIInChI=1S/C13H17NS/c1-9(2)11(4)15-13-10(3)6-5-7-12(13)8-14/h5-7,9,11H,1-4H3
InChIKeyYSNWXVANLLGBAO-UHFFFAOYSA-N
XLogP4.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile
CID 107110778
2-(2,4-dimethylphenyl)sulfanyl-3-methylbenzonitrile
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2-(2,5-difluorophenyl)sulfanyl-3-methylbenzonitrile
CID 107110813
2-methylbenzonitrile
CID 162098401
2-(2-methoxyethylsulfanyl)-3-methylbenzonitrile
CID 107110812
3-methyl-2-pyridin-2-ylsulfanylbenzonitrile
CID 107110785
2-(2-cyano-6-methylphenyl)sulfanyl-2-methylpropanoic acid
CID 107109058
azane;2-methylbenzonitrile
CID 158673628
2-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzonitrile
CID 107110768
2-(3-methylbutan-2-ylsulfanyl)-6-methylsulfanylbenzonitrile
CID 107749319
methanamine;2-methylbenzonitrile
CID 144641248
5-amino-2-(3-methylbutan-2-ylsulfanyl)benzonitrile
CID 107747815

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methylbutan-2-ylsulfanyl)benzonitrile?
The IUPAC name of 3-methyl-2-(3-methylbutan-2-ylsulfanyl)benzonitrile (CID 107749340) is 3-methyl-2-(3-methylbutan-2-ylsulfanyl)benzonitrile.
What is the SMILES notation for 3-methyl-2-(3-methylbutan-2-ylsulfanyl)benzonitrile?
The canonical SMILES for 3-methyl-2-(3-methylbutan-2-ylsulfanyl)benzonitrile is Cc1cccc(C#N)c1SC(C)C(C)C.
What is the InChIKey of 3-methyl-2-(3-methylbutan-2-ylsulfanyl)benzonitrile?
The InChIKey is YSNWXVANLLGBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-9(2)11(4)15-13-10(3)6-5-7-12(13)8-14/h5-7,9,11H,1-4H3.
What are the key properties of 3-methyl-2-(3-methylbutan-2-ylsulfanyl)benzonitrile?
3-methyl-2-(3-methylbutan-2-ylsulfanyl)benzonitrile has a molecular weight of 219.35 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methylbutan-2-ylsulfanyl)benzonitrile is sourced from PubChem (CID 107749340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).