(1E,8E)-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide

C12H16O4S2 — CID 139250136

IUPAC(1E,8E)-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide
SMILESO=S1(=O)C/C2=C/CC3CS(=O)(=O)C/C3=C/CC2C1
InChIInChI=1S/C12H16O4S2/c13-17(14)5-9-1-2-10-6-18(15,16)8-12(10)4-3-11(9)7-17/h1,4,10-11H,2-3,5-8H2/b9-1-,12-4-
InChIKeyOKOSLGSTHSSJCK-XJGKRTTDSA-N
MW288.39 g/mol
LogP0.72
Rot. Bonds

About (1E,8E)-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide

(1E,8E)-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide (PubChem CID 139250136) has the molecular formula C12H16O4S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (1E,8E)-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide.

Molecular Properties

Compound Name(1E,8E)-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide
PubChem CID139250136
Molecular FormulaC12H16O4S2
Molecular Weight288.39 g/mol
Exact Mass288.05
IUPAC Name(1E,8E)-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide
SMILESO=S1(=O)C/C2=C/CC3CS(=O)(=O)C/C3=C/CC2C1
InChIInChI=1S/C12H16O4S2/c13-17(14)5-9-1-2-10-6-18(15,16)8-12(10)4-3-11(9)7-17/h1,4,10-11H,2-3,5-8H2/b9-1-,12-4-
InChIKeyOKOSLGSTHSSJCK-XJGKRTTDSA-N
XLogP0.72
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 11816692
(1E,8E)-2,9-dimethyl-6lambda6,13lambda6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide
CID 139250137
2-methyl-2-(2-methylsulfonylethyl)-5-propan-2-yl-3H-thiophene
CID 141469368
2-[(5-Methyl-1,1-dioxothiolan-3-yl)methyl]-5-[(1-oxothiolan-3-yl)methyl]thiophene 1,1-dioxide
CID 167063749
Sodium [1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinate
CID 101363685
(Z)-4-(1,1-dioxothiolan-3-yl)but-2-ene-1-sulfonyl chloride
CID 117267409

Frequently Asked Questions

What is the IUPAC name of (1E,8E)-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide?
The IUPAC name of (1E,8E)-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide (CID 139250136) is (1E,8E)-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide.
What is the SMILES notation for (1E,8E)-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide?
The canonical SMILES for (1E,8E)-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide is O=S1(=O)C/C2=C/CC3CS(=O)(=O)C/C3=C/CC2C1.
What is the InChIKey of (1E,8E)-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide?
The InChIKey is OKOSLGSTHSSJCK-XJGKRTTDSA-N. The full InChI is InChI=1S/C12H16O4S2/c13-17(14)5-9-1-2-10-6-18(15,16)8-12(10)4-3-11(9)7-17/h1,4,10-11H,2-3,5-8H2/b9-1-,12-4-.
What are the key properties of (1E,8E)-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide?
(1E,8E)-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide has a molecular weight of 288.39 g/mol, XLogP of 0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,8E)-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide is sourced from PubChem (CID 139250136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).