5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophene-1,3-dicarbonitrile

C12H10N2OS — CID 600022

IUPAC5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophene-1,3-dicarbonitrile
SMILESCC1(C)CC(=O)c2c(C#N)sc(C#N)c2C1
InChIInChI=1S/C12H10N2OS/c1-12(2)3-7-9(5-13)16-10(6-14)11(7)8(15)4-12/h3-4H2,1-2H3
InChIKeyJYHNPSUAHSMKLT-UHFFFAOYSA-N
MW230.29 g/mol
LogP2.65
Rot. Bonds

About 5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophene-1,3-dicarbonitrile

5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophene-1,3-dicarbonitrile (PubChem CID 600022) has the molecular formula C12H10N2OS and a molecular weight of 230.29 g/mol. Its IUPAC name is 5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophene-1,3-dicarbonitrile
PubChem CID600022
Molecular FormulaC12H10N2OS
Molecular Weight230.29 g/mol
Exact Mass230.05
IUPAC Name5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophene-1,3-dicarbonitrile
SMILESCC1(C)CC(=O)c2c(C#N)sc(C#N)c2C1
InChIInChI=1S/C12H10N2OS/c1-12(2)3-7-9(5-13)16-10(6-14)11(7)8(15)4-12/h3-4H2,1-2H3
InChIKeyJYHNPSUAHSMKLT-UHFFFAOYSA-N
XLogP2.65
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophene-1,3-dicarbonitrile?
The IUPAC name of 5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophene-1,3-dicarbonitrile (CID 600022) is 5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophene-1,3-dicarbonitrile.
What is the SMILES notation for 5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophene-1,3-dicarbonitrile?
The canonical SMILES for 5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophene-1,3-dicarbonitrile is CC1(C)CC(=O)c2c(C#N)sc(C#N)c2C1.
What is the InChIKey of 5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophene-1,3-dicarbonitrile?
The InChIKey is JYHNPSUAHSMKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2OS/c1-12(2)3-7-9(5-13)16-10(6-14)11(7)8(15)4-12/h3-4H2,1-2H3.
What are the key properties of 5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophene-1,3-dicarbonitrile?
5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophene-1,3-dicarbonitrile has a molecular weight of 230.29 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophene-1,3-dicarbonitrile is sourced from PubChem (CID 600022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).