5,5-dimethyl-7-oxo-6H-thieno[3,2-b]pyran-2-carbonitrile

C10H9NO2S — CID 18323987

IUPAC5,5-dimethyl-7-oxo-6H-thieno[3,2-b]pyran-2-carbonitrile
SMILESCC1(C)CC(=O)c2sc(C#N)cc2O1
InChIInChI=1S/C10H9NO2S/c1-10(2)4-7(12)9-8(13-10)3-6(5-11)14-9/h3H,4H2,1-2H3
InChIKeyUDMKJJVKGUBKJS-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.36
Rot. Bonds

About 5,5-dimethyl-7-oxo-6H-thieno[3,2-b]pyran-2-carbonitrile

5,5-dimethyl-7-oxo-6H-thieno[3,2-b]pyran-2-carbonitrile (PubChem CID 18323987) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 5,5-dimethyl-7-oxo-6H-thieno[3,2-b]pyran-2-carbonitrile.

Molecular Properties

Compound Name5,5-dimethyl-7-oxo-6H-thieno[3,2-b]pyran-2-carbonitrile
PubChem CID18323987
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name5,5-dimethyl-7-oxo-6H-thieno[3,2-b]pyran-2-carbonitrile
SMILESCC1(C)CC(=O)c2sc(C#N)cc2O1
InChIInChI=1S/C10H9NO2S/c1-10(2)4-7(12)9-8(13-10)3-6(5-11)14-9/h3H,4H2,1-2H3
InChIKeyUDMKJJVKGUBKJS-UHFFFAOYSA-N
XLogP2.36
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.36
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-6H-thieno[3,2-b]pyran-2-carbonitrile?
The IUPAC name of 5,5-dimethyl-7-oxo-6H-thieno[3,2-b]pyran-2-carbonitrile (CID 18323987) is 5,5-dimethyl-7-oxo-6H-thieno[3,2-b]pyran-2-carbonitrile.
What is the SMILES notation for 5,5-dimethyl-7-oxo-6H-thieno[3,2-b]pyran-2-carbonitrile?
The canonical SMILES for 5,5-dimethyl-7-oxo-6H-thieno[3,2-b]pyran-2-carbonitrile is CC1(C)CC(=O)c2sc(C#N)cc2O1.
What is the InChIKey of 5,5-dimethyl-7-oxo-6H-thieno[3,2-b]pyran-2-carbonitrile?
The InChIKey is UDMKJJVKGUBKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-10(2)4-7(12)9-8(13-10)3-6(5-11)14-9/h3H,4H2,1-2H3.
What are the key properties of 5,5-dimethyl-7-oxo-6H-thieno[3,2-b]pyran-2-carbonitrile?
5,5-dimethyl-7-oxo-6H-thieno[3,2-b]pyran-2-carbonitrile has a molecular weight of 207.25 g/mol, XLogP of 2.36, 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-6H-thieno[3,2-b]pyran-2-carbonitrile is sourced from PubChem (CID 18323987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).