2,4,6-trimethyl-1-benzothiophene-3-carbonitrile

C12H11NS — CID 84739761

IUPAC2,4,6-trimethyl-1-benzothiophene-3-carbonitrile
SMILESCc1cc(C)c2c(C#N)c(C)sc2c1
InChIInChI=1S/C12H11NS/c1-7-4-8(2)12-10(6-13)9(3)14-11(12)5-7/h4-5H,1-3H3
InChIKeyWGGZBRBOZYRLNN-UHFFFAOYSA-N
MW201.29 g/mol
LogP3.70
Rot. Bonds

About 2,4,6-trimethyl-1-benzothiophene-3-carbonitrile

2,4,6-trimethyl-1-benzothiophene-3-carbonitrile (PubChem CID 84739761) has the molecular formula C12H11NS and a molecular weight of 201.29 g/mol. Its IUPAC name is 2,4,6-trimethyl-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2,4,6-trimethyl-1-benzothiophene-3-carbonitrile
PubChem CID84739761
Molecular FormulaC12H11NS
Molecular Weight201.29 g/mol
Exact Mass201.06
IUPAC Name2,4,6-trimethyl-1-benzothiophene-3-carbonitrile
SMILESCc1cc(C)c2c(C#N)c(C)sc2c1
InChIInChI=1S/C12H11NS/c1-7-4-8(2)12-10(6-13)9(3)14-11(12)5-7/h4-5H,1-3H3
InChIKeyWGGZBRBOZYRLNN-UHFFFAOYSA-N
XLogP3.70
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dimethyl-1-benzothiophene-3-carbonitrile
CID 84739601
2-methyl-1-benzothiophene-3,6-dicarbonitrile
CID 130898981
5-amino-2-methyl-1-benzothiophene-3-carbonitrile
CID 130954888
ethane;bis(2-methyl-1-benzothiophene-3-carbonitrile)
CID 165403824
3,4,6-trimethyl-1-benzothiophene-2-carbaldehyde
CID 130881878
2,4,5-trimethylthiophene-3-carbonitrile
CID 20818008
2-methoxy-4,6-dimethylbenzonitrile
CID 50883188
3,4,6-trimethyl-1-benzothiophene
CID 20824554
2-(chloromethyl)-4-methyl-1-benzothiophene-3-carbonitrile
CID 130885331
1,4,5,7-tetramethyl-2-oxoquinoline-3-carbonitrile
CID 84625068
6-formyl-2-methyl-1-benzothiophene-3-carbonitrile
CID 130883929
2-amino-4-(2,4-dimethylphenyl)-5-methylthiophene-3-carbonitrile
CID 82028197

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2,4,6-trimethyl-1-benzothiophene-3-carbonitrile (CID 84739761) is 2,4,6-trimethyl-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2,4,6-trimethyl-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2,4,6-trimethyl-1-benzothiophene-3-carbonitrile is Cc1cc(C)c2c(C#N)c(C)sc2c1.
What is the InChIKey of 2,4,6-trimethyl-1-benzothiophene-3-carbonitrile?
The InChIKey is WGGZBRBOZYRLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NS/c1-7-4-8(2)12-10(6-13)9(3)14-11(12)5-7/h4-5H,1-3H3.
What are the key properties of 2,4,6-trimethyl-1-benzothiophene-3-carbonitrile?
2,4,6-trimethyl-1-benzothiophene-3-carbonitrile has a molecular weight of 201.29 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 84739761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).