5,5-dimethyl-2-oxo-4H-1,3,2λ4-benzodioxathiepine-7-carbonitrile

C11H11NO3S — CID 20536216

IUPAC5,5-dimethyl-2-oxo-4H-1,3,2λ4-benzodioxathiepine-7-carbonitrile
SMILESCC1(C)COS(=O)Oc2ccc(C#N)cc21
InChIInChI=1S/C11H11NO3S/c1-11(2)7-14-16(13)15-10-4-3-8(6-12)5-9(10)11/h3-5H,7H2,1-2H3
InChIKeyJGCVRBVKWNKWBI-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.82
Rot. Bonds

About 5,5-dimethyl-2-oxo-4H-1,3,2λ4-benzodioxathiepine-7-carbonitrile

5,5-dimethyl-2-oxo-4H-1,3,2λ4-benzodioxathiepine-7-carbonitrile (PubChem CID 20536216) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 5,5-dimethyl-2-oxo-4H-1,3,2λ4-benzodioxathiepine-7-carbonitrile.

Molecular Properties

Compound Name5,5-dimethyl-2-oxo-4H-1,3,2λ4-benzodioxathiepine-7-carbonitrile
PubChem CID20536216
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name5,5-dimethyl-2-oxo-4H-1,3,2λ4-benzodioxathiepine-7-carbonitrile
SMILESCC1(C)COS(=O)Oc2ccc(C#N)cc21
InChIInChI=1S/C11H11NO3S/c1-11(2)7-14-16(13)15-10-4-3-8(6-12)5-9(10)11/h3-5H,7H2,1-2H3
InChIKeyJGCVRBVKWNKWBI-UHFFFAOYSA-N
XLogP1.82
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-oxo-4H-1,3,2λ4-benzodioxathiepine-7-carbonitrile?
The IUPAC name of 5,5-dimethyl-2-oxo-4H-1,3,2λ4-benzodioxathiepine-7-carbonitrile (CID 20536216) is 5,5-dimethyl-2-oxo-4H-1,3,2λ4-benzodioxathiepine-7-carbonitrile.
What is the SMILES notation for 5,5-dimethyl-2-oxo-4H-1,3,2λ4-benzodioxathiepine-7-carbonitrile?
The canonical SMILES for 5,5-dimethyl-2-oxo-4H-1,3,2λ4-benzodioxathiepine-7-carbonitrile is CC1(C)COS(=O)Oc2ccc(C#N)cc21.
What is the InChIKey of 5,5-dimethyl-2-oxo-4H-1,3,2λ4-benzodioxathiepine-7-carbonitrile?
The InChIKey is JGCVRBVKWNKWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-11(2)7-14-16(13)15-10-4-3-8(6-12)5-9(10)11/h3-5H,7H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-oxo-4H-1,3,2λ4-benzodioxathiepine-7-carbonitrile?
5,5-dimethyl-2-oxo-4H-1,3,2λ4-benzodioxathiepine-7-carbonitrile has a molecular weight of 237.28 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-oxo-4H-1,3,2λ4-benzodioxathiepine-7-carbonitrile is sourced from PubChem (CID 20536216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).