2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 1,1,4,4,6,6-hexaoxide

C6H8O6S3 — CID 14416615

IUPAC2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 1,1,4,4,6,6-hexaoxide
SMILESO=S1(=O)C=C2C(C1)S(=O)(=O)CCS2(=O)=O
InChIInChI=1S/C6H8O6S3/c7-13(8)3-5-6(4-13)15(11,12)2-1-14(5,9)10/h3,6H,1-2,4H2
InChIKeyNLRSFDRBRYCRFH-UHFFFAOYSA-N
MW272.32 g/mol
LogP-1.53
Rot. Bonds

About 2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 1,1,4,4,6,6-hexaoxide

2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 1,1,4,4,6,6-hexaoxide (PubChem CID 14416615) has the molecular formula C6H8O6S3 and a molecular weight of 272.32 g/mol. Its IUPAC name is 2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 1,1,4,4,6,6-hexaoxide.

Molecular Properties

Compound Name2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 1,1,4,4,6,6-hexaoxide
PubChem CID14416615
Molecular FormulaC6H8O6S3
Molecular Weight272.32 g/mol
Exact Mass271.95
IUPAC Name2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 1,1,4,4,6,6-hexaoxide
SMILESO=S1(=O)C=C2C(C1)S(=O)(=O)CCS2(=O)=O
InChIInChI=1S/C6H8O6S3/c7-13(8)3-5-6(4-13)15(11,12)2-1-14(5,9)10/h3,6H,1-2,4H2
InChIKeyNLRSFDRBRYCRFH-UHFFFAOYSA-N
XLogP-1.53
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 5-1.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 1,1,4,4,6,6-hexaoxide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 1,1,4,4,6,6-hexaoxide?
The IUPAC name of 2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 1,1,4,4,6,6-hexaoxide (CID 14416615) is 2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 1,1,4,4,6,6-hexaoxide.
What is the SMILES notation for 2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 1,1,4,4,6,6-hexaoxide?
The canonical SMILES for 2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 1,1,4,4,6,6-hexaoxide is O=S1(=O)C=C2C(C1)S(=O)(=O)CCS2(=O)=O.
What is the InChIKey of 2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 1,1,4,4,6,6-hexaoxide?
The InChIKey is NLRSFDRBRYCRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O6S3/c7-13(8)3-5-6(4-13)15(11,12)2-1-14(5,9)10/h3,6H,1-2,4H2.
What are the key properties of 2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 1,1,4,4,6,6-hexaoxide?
2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 1,1,4,4,6,6-hexaoxide has a molecular weight of 272.32 g/mol, XLogP of -1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 1,1,4,4,6,6-hexaoxide is sourced from PubChem (CID 14416615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).