1-methyl-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione

C9H10O5S — CID 10847037

IUPAC1-methyl-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione
SMILESCC12CS(=O)(=O)CC1C1C(=O)OC(=O)C12
InChIInChI=1S/C9H10O5S/c1-9-3-15(12,13)2-4(9)5-6(9)8(11)14-7(5)10/h4-6H,2-3H2,1H3
InChIKeySKPZDZYXZJWGQF-UHFFFAOYSA-N
MW230.24 g/mol
LogP-0.63
Rot. Bonds

About 1-methyl-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione

1-methyl-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione (PubChem CID 10847037) has the molecular formula C9H10O5S and a molecular weight of 230.24 g/mol. Its IUPAC name is 1-methyl-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione.

Molecular Properties

Compound Name1-methyl-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione
PubChem CID10847037
Molecular FormulaC9H10O5S
Molecular Weight230.24 g/mol
Exact Mass230.02
IUPAC Name1-methyl-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione
SMILESCC12CS(=O)(=O)CC1C1C(=O)OC(=O)C12
InChIInChI=1S/C9H10O5S/c1-9-3-15(12,13)2-4(9)5-6(9)8(11)14-7(5)10/h4-6H,2-3H2,1H3
InChIKeySKPZDZYXZJWGQF-UHFFFAOYSA-N
XLogP-0.63
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-methyl-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione with MolForge

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Related Compounds

Hexahydrothieno[3',4':3,4]cyclobuta[1,2-c]furan-1,3-dione 5,5-dioxide
CID 4155744
3,3-Dioxo-9-oxa-3lambda6-thiatricyclo[5.3.0.02,6]decane-8,10-dione
CID 14938410
dimethyl (1S,5R,6S,7R)-3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 337655
Dimethyl 3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 3890435
(1S,2R,6R,7R)-3,3-dioxo-9-oxa-3lambda6-thiatricyclo[5.3.0.02,6]decane-8,10-dione
CID 9990877
(1S,2R,6R,7R)-3,3-dioxo-9-oxa-3lambda6-thiatricyclo[5.3.0.02,6]decan-8-one
CID 10330483
2-Methyl-9,9-dioxo-4-oxa-9lambda6-thiatricyclo[5.3.0.02,6]decane-3,5-dione
CID 10751920
dimethyl (1R,5S,6R,7R)-3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 12914640
3-Methyl-4-(4-methyl-1,1-dioxothiolan-3-yl)oxolane-2,5-dione
CID 20746803
Methane;3-methyl-4-(4-methyl-1,1-dioxothiolan-3-yl)oxolane-2,5-dione
CID 160236194
Methane;3-methyl-4-(4-methyl-1,1-dioxothiolan-3-yl)oxolane-2,5-dione
CID 160270385
(1S,2R,6R,7R)-3,3-dioxo-9-oxa-3lambda6-thiatricyclo[5.3.0.02,6]decan-10-one
CID 10262243

Frequently Asked Questions

What is the IUPAC name of 1-methyl-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione?
The IUPAC name of 1-methyl-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione (CID 10847037) is 1-methyl-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione.
What is the SMILES notation for 1-methyl-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione?
The canonical SMILES for 1-methyl-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione is CC12CS(=O)(=O)CC1C1C(=O)OC(=O)C12.
What is the InChIKey of 1-methyl-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione?
The InChIKey is SKPZDZYXZJWGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5S/c1-9-3-15(12,13)2-4(9)5-6(9)8(11)14-7(5)10/h4-6H,2-3H2,1H3.
What are the key properties of 1-methyl-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione?
1-methyl-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione has a molecular weight of 230.24 g/mol, XLogP of -0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione is sourced from PubChem (CID 10847037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).