3λ6,9λ6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-4,10,13-triene 3,3,9,9-tetraoxide

C12H12O4S2 — CID 134976032

IUPAC3λ6,9λ6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-4,10,13-triene 3,3,9,9-tetraoxide
SMILESO=S1(=O)C=CC2C3C=CC(C4C=CS(=O)(=O)C34)C21
InChIInChI=1S/C12H12O4S2/c13-17(14)6-4-10-8-2-1-7(11(10)17)9-3-5-18(15,16)12(8)9/h1-12H
InChIKeyYADOCJWDVSXKIQ-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.66
Rot. Bonds

About 3λ6,9λ6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-4,10,13-triene 3,3,9,9-tetraoxide

3λ6,9λ6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-4,10,13-triene 3,3,9,9-tetraoxide (PubChem CID 134976032) has the molecular formula C12H12O4S2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3λ6,9λ6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-4,10,13-triene 3,3,9,9-tetraoxide.

Molecular Properties

Compound Name3λ6,9λ6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-4,10,13-triene 3,3,9,9-tetraoxide
PubChem CID134976032
Molecular FormulaC12H12O4S2
Molecular Weight284.36 g/mol
Exact Mass284.02
IUPAC Name3λ6,9λ6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-4,10,13-triene 3,3,9,9-tetraoxide
SMILESO=S1(=O)C=CC2C3C=CC(C4C=CS(=O)(=O)C34)C21
InChIInChI=1S/C12H12O4S2/c13-17(14)6-4-10-8-2-1-7(11(10)17)9-3-5-18(15,16)12(8)9/h1-12H
InChIKeyYADOCJWDVSXKIQ-UHFFFAOYSA-N
XLogP0.66
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3λ6,9λ6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-4,10,13-triene 3,3,9,9-tetraoxide 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

4,7-Ethanobenzo(b)thiophene, 2,3,3a,4,7,7a-hexahydro-1,1-dioxide
CID 145260
Benzo[c]thiophene, 1,3,3a,4,7,7a-hexahydro-, 2,2-dioxide
CID 145257
5,6-Bis(methylsulfonylmethyl)bicyclo[2.2.2]oct-2-ene
CID 54344047
1-(cyclohexen-1-ylsulfonyl)-4-cyclohex-2-en-1-ylsulfonyl-5-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
CID 123187635
(1R,7S)-3lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide
CID 10241849
(1S,2R,6S,7R)-4lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 4,4-dioxide
CID 10262143
(1S,2S,6S,7R)-2,4-bis(methylsulfonyl)-3lambda6-thiatricyclo[5.2.2.02,6]undeca-4,8-diene 3,3-dioxide
CID 11573904
(1S,2R,6R,7R)-6-butylsulfonyl-3lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide
CID 13225298

Frequently Asked Questions

What is the IUPAC name of 3λ6,9λ6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-4,10,13-triene 3,3,9,9-tetraoxide?
The IUPAC name of 3λ6,9λ6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-4,10,13-triene 3,3,9,9-tetraoxide (CID 134976032) is 3λ6,9λ6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-4,10,13-triene 3,3,9,9-tetraoxide.
What is the SMILES notation for 3λ6,9λ6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-4,10,13-triene 3,3,9,9-tetraoxide?
The canonical SMILES for 3λ6,9λ6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-4,10,13-triene 3,3,9,9-tetraoxide is O=S1(=O)C=CC2C3C=CC(C4C=CS(=O)(=O)C34)C21.
What is the InChIKey of 3λ6,9λ6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-4,10,13-triene 3,3,9,9-tetraoxide?
The InChIKey is YADOCJWDVSXKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S2/c13-17(14)6-4-10-8-2-1-7(11(10)17)9-3-5-18(15,16)12(8)9/h1-12H.
What are the key properties of 3λ6,9λ6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-4,10,13-triene 3,3,9,9-tetraoxide?
3λ6,9λ6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-4,10,13-triene 3,3,9,9-tetraoxide has a molecular weight of 284.36 g/mol, XLogP of 0.66, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3λ6,9λ6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-4,10,13-triene 3,3,9,9-tetraoxide is sourced from PubChem (CID 134976032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).