3,3-dimethyl-2-methylidene-4,4-dioxo-1,4λ6-benzoxathiine-6-carboxamide

C12H13NO4S — CID 174404016

IUPAC3,3-dimethyl-2-methylidene-4,4-dioxo-1,4λ6-benzoxathiine-6-carboxamide
SMILESC=C1Oc2ccc(C(N)=O)cc2S(=O)(=O)C1(C)C
InChIInChI=1S/C12H13NO4S/c1-7-12(2,3)18(15,16)10-6-8(11(13)14)4-5-9(10)17-7/h4-6H,1H2,2-3H3,(H2,13,14)
InChIKeyQFDLVWFTCSVSBM-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.24
Rot. Bonds1

About 3,3-dimethyl-2-methylidene-4,4-dioxo-1,4λ6-benzoxathiine-6-carboxamide

3,3-dimethyl-2-methylidene-4,4-dioxo-1,4λ6-benzoxathiine-6-carboxamide (PubChem CID 174404016) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 3,3-dimethyl-2-methylidene-4,4-dioxo-1,4λ6-benzoxathiine-6-carboxamide.

Molecular Properties

Compound Name3,3-dimethyl-2-methylidene-4,4-dioxo-1,4λ6-benzoxathiine-6-carboxamide
PubChem CID174404016
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name3,3-dimethyl-2-methylidene-4,4-dioxo-1,4λ6-benzoxathiine-6-carboxamide
SMILESC=C1Oc2ccc(C(N)=O)cc2S(=O)(=O)C1(C)C
InChIInChI=1S/C12H13NO4S/c1-7-12(2,3)18(15,16)10-6-8(11(13)14)4-5-9(10)17-7/h4-6H,1H2,2-3H3,(H2,13,14)
InChIKeyQFDLVWFTCSVSBM-UHFFFAOYSA-N
XLogP1.24
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-methylidene-4,4-dioxo-1,4λ6-benzoxathiine-6-carboxamide?
The IUPAC name of 3,3-dimethyl-2-methylidene-4,4-dioxo-1,4λ6-benzoxathiine-6-carboxamide (CID 174404016) is 3,3-dimethyl-2-methylidene-4,4-dioxo-1,4λ6-benzoxathiine-6-carboxamide.
What is the SMILES notation for 3,3-dimethyl-2-methylidene-4,4-dioxo-1,4λ6-benzoxathiine-6-carboxamide?
The canonical SMILES for 3,3-dimethyl-2-methylidene-4,4-dioxo-1,4λ6-benzoxathiine-6-carboxamide is C=C1Oc2ccc(C(N)=O)cc2S(=O)(=O)C1(C)C.
What is the InChIKey of 3,3-dimethyl-2-methylidene-4,4-dioxo-1,4λ6-benzoxathiine-6-carboxamide?
The InChIKey is QFDLVWFTCSVSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-7-12(2,3)18(15,16)10-6-8(11(13)14)4-5-9(10)17-7/h4-6H,1H2,2-3H3,(H2,13,14).
What are the key properties of 3,3-dimethyl-2-methylidene-4,4-dioxo-1,4λ6-benzoxathiine-6-carboxamide?
3,3-dimethyl-2-methylidene-4,4-dioxo-1,4λ6-benzoxathiine-6-carboxamide has a molecular weight of 267.31 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-methylidene-4,4-dioxo-1,4λ6-benzoxathiine-6-carboxamide is sourced from PubChem (CID 174404016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).