7-methyl-4,4-dioxo-7,9a-dihydro-4aH-cyclohepta[b][1,4]oxathiin-2-one

C10H12O4S — CID 148823093

IUPAC7-methyl-4,4-dioxo-7,9a-dihydro-4aH-cyclohepta[b][1,4]oxathiin-2-one
SMILESCC1C=CC2OC(=O)CS(=O)(=O)C2C=C1
InChIInChI=1S/C10H12O4S/c1-7-2-4-8-9(5-3-7)15(12,13)6-10(11)14-8/h2-5,7-9H,6H2,1H3
InChIKeyOSEDPFXREXCAIT-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.46
Rot. Bonds

About 7-methyl-4,4-dioxo-7,9a-dihydro-4aH-cyclohepta[b][1,4]oxathiin-2-one

7-methyl-4,4-dioxo-7,9a-dihydro-4aH-cyclohepta[b][1,4]oxathiin-2-one (PubChem CID 148823093) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 7-methyl-4,4-dioxo-7,9a-dihydro-4aH-cyclohepta[b][1,4]oxathiin-2-one.

Molecular Properties

Compound Name7-methyl-4,4-dioxo-7,9a-dihydro-4aH-cyclohepta[b][1,4]oxathiin-2-one
PubChem CID148823093
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name7-methyl-4,4-dioxo-7,9a-dihydro-4aH-cyclohepta[b][1,4]oxathiin-2-one
SMILESCC1C=CC2OC(=O)CS(=O)(=O)C2C=C1
InChIInChI=1S/C10H12O4S/c1-7-2-4-8-9(5-3-7)15(12,13)6-10(11)14-8/h2-5,7-9H,6H2,1H3
InChIKeyOSEDPFXREXCAIT-UHFFFAOYSA-N
XLogP0.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-methyl-4,4-dioxo-7,9a-dihydro-4aH-cyclohepta[b][1,4]oxathiin-2-one with MolForge

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Related Compounds

[(1S,2S,6S)-11,11-dioxo-11lambda6-thiabicyclo[4.4.1]undeca-3,7,9-trien-2-yl] acetate
CID 10879647
[(1S,2S)-11,11-dioxo-11lambda6-thiabicyclo[4.4.1]undeca-3,7,9-trien-2-yl] acetate
CID 134898165
(1,1-Dioxo-3a,7a-dihydro-1-benzothiophen-2-yl)methyl acetate
CID 58426241
7-methyl-3,4a,7,9a-tetrahydro-2H-cyclohepta[b][1,4]oxathiine 4,4-dioxide
CID 147711106
[(2R,3S,6R)-3-acetyloxy-6-butylsulfonyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 122389495

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4,4-dioxo-7,9a-dihydro-4aH-cyclohepta[b][1,4]oxathiin-2-one?
The IUPAC name of 7-methyl-4,4-dioxo-7,9a-dihydro-4aH-cyclohepta[b][1,4]oxathiin-2-one (CID 148823093) is 7-methyl-4,4-dioxo-7,9a-dihydro-4aH-cyclohepta[b][1,4]oxathiin-2-one.
What is the SMILES notation for 7-methyl-4,4-dioxo-7,9a-dihydro-4aH-cyclohepta[b][1,4]oxathiin-2-one?
The canonical SMILES for 7-methyl-4,4-dioxo-7,9a-dihydro-4aH-cyclohepta[b][1,4]oxathiin-2-one is CC1C=CC2OC(=O)CS(=O)(=O)C2C=C1.
What is the InChIKey of 7-methyl-4,4-dioxo-7,9a-dihydro-4aH-cyclohepta[b][1,4]oxathiin-2-one?
The InChIKey is OSEDPFXREXCAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-7-2-4-8-9(5-3-7)15(12,13)6-10(11)14-8/h2-5,7-9H,6H2,1H3.
What are the key properties of 7-methyl-4,4-dioxo-7,9a-dihydro-4aH-cyclohepta[b][1,4]oxathiin-2-one?
7-methyl-4,4-dioxo-7,9a-dihydro-4aH-cyclohepta[b][1,4]oxathiin-2-one has a molecular weight of 228.27 g/mol, XLogP of 0.46, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4,4-dioxo-7,9a-dihydro-4aH-cyclohepta[b][1,4]oxathiin-2-one is sourced from PubChem (CID 148823093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).