4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene-2-carbonitrile

C11H15NS — CID 177181247

IUPAC4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene-2-carbonitrile
SMILESCC1(C)CCCC2=C1CC(C#N)S2
InChIInChI=1S/C11H15NS/c1-11(2)5-3-4-10-9(11)6-8(7-12)13-10/h8H,3-6H2,1-2H3
InChIKeyQHVBSKYSJHLCEJ-UHFFFAOYSA-N
MW193.31 g/mol
LogP3.48
Rot. Bonds

About 4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene-2-carbonitrile

4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene-2-carbonitrile (PubChem CID 177181247) has the molecular formula C11H15NS and a molecular weight of 193.31 g/mol. Its IUPAC name is 4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene-2-carbonitrile
PubChem CID177181247
Molecular FormulaC11H15NS
Molecular Weight193.31 g/mol
Exact Mass193.09
IUPAC Name4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene-2-carbonitrile
SMILESCC1(C)CCCC2=C1CC(C#N)S2
InChIInChI=1S/C11H15NS/c1-11(2)5-3-4-10-9(11)6-8(7-12)13-10/h8H,3-6H2,1-2H3
InChIKeyQHVBSKYSJHLCEJ-UHFFFAOYSA-N
XLogP3.48
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene-2-carbonitrile?
The IUPAC name of 4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene-2-carbonitrile (CID 177181247) is 4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene-2-carbonitrile is CC1(C)CCCC2=C1CC(C#N)S2.
What is the InChIKey of 4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene-2-carbonitrile?
The InChIKey is QHVBSKYSJHLCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS/c1-11(2)5-3-4-10-9(11)6-8(7-12)13-10/h8H,3-6H2,1-2H3.
What are the key properties of 4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene-2-carbonitrile?
4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene-2-carbonitrile has a molecular weight of 193.31 g/mol, XLogP of 3.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 177181247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).