(1E,8E)-2,9-dimethyl-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide

C14H20O4S2 — CID 139250137

IUPAC(1E,8E)-2,9-dimethyl-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide
SMILESC/C1=C2\CS(=O)(=O)CC2C/C(C)=C2/CS(=O)(=O)CC2C1
InChIInChI=1S/C14H20O4S2/c1-9-3-11-5-20(17,18)8-14(11)10(2)4-12-6-19(15,16)7-13(9)12/h11-12H,3-8H2,1-2H3/b13-9-,14-10-
InChIKeyYVFGUMCYBZPRMX-FOIMCPNXSA-N
MW316.44 g/mol
LogP1.50
Rot. Bonds

About (1E,8E)-2,9-dimethyl-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide

(1E,8E)-2,9-dimethyl-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide (PubChem CID 139250137) has the molecular formula C14H20O4S2 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1E,8E)-2,9-dimethyl-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide.

Molecular Properties

Compound Name(1E,8E)-2,9-dimethyl-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide
PubChem CID139250137
Molecular FormulaC14H20O4S2
Molecular Weight316.44 g/mol
Exact Mass316.08
IUPAC Name(1E,8E)-2,9-dimethyl-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide
SMILESC/C1=C2\CS(=O)(=O)CC2C/C(C)=C2/CS(=O)(=O)CC2C1
InChIInChI=1S/C14H20O4S2/c1-9-3-11-5-20(17,18)8-14(11)10(2)4-12-6-19(15,16)7-13(9)12/h11-12H,3-8H2,1-2H3/b13-9-,14-10-
InChIKeyYVFGUMCYBZPRMX-FOIMCPNXSA-N
XLogP1.50
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 51.50
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

(3aE,6Z)-4-methyl-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide
CID 11816692
(1E,8E)-6lambda6,13lambda6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide
CID 139250136
2-[(5-Methyl-1,1-dioxothiolan-3-yl)methyl]-5-[(1-oxothiolan-3-yl)methyl]thiophene 1,1-dioxide
CID 167063749
(1R,3S,4S)-1,4,5,6,7-pentamethyl-3-methylsulfonyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
CID 21599761
(1R,3R,4S)-1,4,5,6,7-pentamethyl-3-methylsulfonyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
CID 21599762

Frequently Asked Questions

What is the IUPAC name of (1E,8E)-2,9-dimethyl-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide?
The IUPAC name of (1E,8E)-2,9-dimethyl-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide (CID 139250137) is (1E,8E)-2,9-dimethyl-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)-2,9-dimethyl-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide?
The canonical SMILES for (1E,8E)-2,9-dimethyl-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide is C/C1=C2\CS(=O)(=O)CC2C/C(C)=C2/CS(=O)(=O)CC2C1.
What is the InChIKey of (1E,8E)-2,9-dimethyl-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide?
The InChIKey is YVFGUMCYBZPRMX-FOIMCPNXSA-N. The full InChI is InChI=1S/C14H20O4S2/c1-9-3-11-5-20(17,18)8-14(11)10(2)4-12-6-19(15,16)7-13(9)12/h11-12H,3-8H2,1-2H3/b13-9-,14-10-.
What are the key properties of (1E,8E)-2,9-dimethyl-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide?
(1E,8E)-2,9-dimethyl-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide has a molecular weight of 316.44 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,8E)-2,9-dimethyl-6λ6,13λ6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide is sourced from PubChem (CID 139250137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).