dimethyl 3,9-dioxo-6-sulfanylidene-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-diene-2,10-dicarboxylate

C16H12O6S3 — CID 75089882

IUPACdimethyl 3,9-dioxo-6-sulfanylidene-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-diene-2,10-dicarboxylate
SMILESCOC(=O)C12C(=O)c3sc(=S)sc3C(=O)C1(C(=O)OC)C1C=CC2C1
InChIInChI=1S/C16H12O6S3/c1-21-12(19)15-6-3-4-7(5-6)16(15,13(20)22-2)11(18)9-8(10(15)17)24-14(23)25-9/h3-4,6-7H,5H2,1-2H3
InChIKeyQMPIMRWNJWKANE-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.44
Rot. Bonds2

About dimethyl 3,9-dioxo-6-sulfanylidene-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-diene-2,10-dicarboxylate

dimethyl 3,9-dioxo-6-sulfanylidene-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-diene-2,10-dicarboxylate (PubChem CID 75089882) has the molecular formula C16H12O6S3 and a molecular weight of 396.47 g/mol. Its IUPAC name is dimethyl 3,9-dioxo-6-sulfanylidene-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-diene-2,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,9-dioxo-6-sulfanylidene-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-diene-2,10-dicarboxylate
PubChem CID75089882
Molecular FormulaC16H12O6S3
Molecular Weight396.47 g/mol
Exact Mass395.98
IUPAC Namedimethyl 3,9-dioxo-6-sulfanylidene-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-diene-2,10-dicarboxylate
SMILESCOC(=O)C12C(=O)c3sc(=S)sc3C(=O)C1(C(=O)OC)C1C=CC2C1
InChIInChI=1S/C16H12O6S3/c1-21-12(19)15-6-3-4-7(5-6)16(15,13(20)22-2)11(18)9-8(10(15)17)24-14(23)25-9/h3-4,6-7H,5H2,1-2H3
InChIKeyQMPIMRWNJWKANE-UHFFFAOYSA-N
XLogP2.44
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dimethyl 3,9-dioxo-6-sulfanylidene-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-diene-2,10-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2,3-dicyanobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 548816
2,3-dichloro-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 134123583
methyl 2-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 14863863
methyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate
CID 14023134
dimethyl (2S,4R)-tetracyclo[3.2.0.02,7.04,6]heptane-1,6-dicarboxylate
CID 10727053
dimethyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 13003697
dimethyl 5-oxo-4-propan-2-ylidene-3,3a-dihydro-1H-pentalene-2,2-dicarboxylate
CID 12965689
methyl (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 132552801
dimethyl (1R,3R,6R,8R)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarboxylate
CID 98156668
dimethyl 5,7-dihydro-1,4-dithiepine-6,6-dicarboxylate
CID 142768836
dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate
CID 98538878
methyl tetracyclo[3.3.0.02,4.03,6]oct-7-ene-4-carboxylate
CID 568595

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,9-dioxo-6-sulfanylidene-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-diene-2,10-dicarboxylate?
The IUPAC name of dimethyl 3,9-dioxo-6-sulfanylidene-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-diene-2,10-dicarboxylate (CID 75089882) is dimethyl 3,9-dioxo-6-sulfanylidene-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-diene-2,10-dicarboxylate.
What is the SMILES notation for dimethyl 3,9-dioxo-6-sulfanylidene-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-diene-2,10-dicarboxylate?
The canonical SMILES for dimethyl 3,9-dioxo-6-sulfanylidene-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-diene-2,10-dicarboxylate is COC(=O)C12C(=O)c3sc(=S)sc3C(=O)C1(C(=O)OC)C1C=CC2C1.
What is the InChIKey of dimethyl 3,9-dioxo-6-sulfanylidene-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-diene-2,10-dicarboxylate?
The InChIKey is QMPIMRWNJWKANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O6S3/c1-21-12(19)15-6-3-4-7(5-6)16(15,13(20)22-2)11(18)9-8(10(15)17)24-14(23)25-9/h3-4,6-7H,5H2,1-2H3.
What are the key properties of dimethyl 3,9-dioxo-6-sulfanylidene-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-diene-2,10-dicarboxylate?
dimethyl 3,9-dioxo-6-sulfanylidene-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-diene-2,10-dicarboxylate has a molecular weight of 396.47 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,9-dioxo-6-sulfanylidene-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-diene-2,10-dicarboxylate is sourced from PubChem (CID 75089882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).