6-methyl-7,7a-dihydro-1-benzothiophene-2-carbonitrile

C10H9NS — CID 146351708

IUPAC6-methyl-7,7a-dihydro-1-benzothiophene-2-carbonitrile
SMILESCC1=CC=C2C=C(C#N)SC2C1
InChIInChI=1S/C10H9NS/c1-7-2-3-8-5-9(6-11)12-10(8)4-7/h2-3,5,10H,4H2,1H3
InChIKeyGEBSGUFUKXHZLA-UHFFFAOYSA-N
MW175.26 g/mol
LogP2.79
Rot. Bonds

About 6-methyl-7,7a-dihydro-1-benzothiophene-2-carbonitrile

6-methyl-7,7a-dihydro-1-benzothiophene-2-carbonitrile (PubChem CID 146351708) has the molecular formula C10H9NS and a molecular weight of 175.26 g/mol. Its IUPAC name is 6-methyl-7,7a-dihydro-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name6-methyl-7,7a-dihydro-1-benzothiophene-2-carbonitrile
PubChem CID146351708
Molecular FormulaC10H9NS
Molecular Weight175.26 g/mol
Exact Mass175.05
IUPAC Name6-methyl-7,7a-dihydro-1-benzothiophene-2-carbonitrile
SMILESCC1=CC=C2C=C(C#N)SC2C1
InChIInChI=1S/C10H9NS/c1-7-2-3-8-5-9(6-11)12-10(8)4-7/h2-3,5,10H,4H2,1H3
InChIKeyGEBSGUFUKXHZLA-UHFFFAOYSA-N
XLogP2.79
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.26
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-7,7a-dihydro-1-benzothiophene-2-carbonitrile?
The IUPAC name of 6-methyl-7,7a-dihydro-1-benzothiophene-2-carbonitrile (CID 146351708) is 6-methyl-7,7a-dihydro-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 6-methyl-7,7a-dihydro-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 6-methyl-7,7a-dihydro-1-benzothiophene-2-carbonitrile is CC1=CC=C2C=C(C#N)SC2C1.
What is the InChIKey of 6-methyl-7,7a-dihydro-1-benzothiophene-2-carbonitrile?
The InChIKey is GEBSGUFUKXHZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NS/c1-7-2-3-8-5-9(6-11)12-10(8)4-7/h2-3,5,10H,4H2,1H3.
What are the key properties of 6-methyl-7,7a-dihydro-1-benzothiophene-2-carbonitrile?
6-methyl-7,7a-dihydro-1-benzothiophene-2-carbonitrile has a molecular weight of 175.26 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7,7a-dihydro-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 146351708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).