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

C6H8O2S3 — CID 14416613

IUPAC2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 6,6-dioxide
SMILESO=S1(=O)C=C2SCCSC2C1
InChIInChI=1S/C6H8O2S3/c7-11(8)3-5-6(4-11)10-2-1-9-5/h3,6H,1-2,4H2
InChIKeyNKVLABQYIWRAKX-UHFFFAOYSA-N
MW208.33 g/mol
LogP1.10
Rot. Bonds

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

2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 6,6-dioxide (PubChem CID 14416613) has the molecular formula C6H8O2S3 and a molecular weight of 208.33 g/mol. Its IUPAC name is 2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 6,6-dioxide.

Molecular Properties

Compound Name2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 6,6-dioxide
PubChem CID14416613
Molecular FormulaC6H8O2S3
Molecular Weight208.33 g/mol
Exact Mass207.97
IUPAC Name2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 6,6-dioxide
SMILESO=S1(=O)C=C2SCCSC2C1
InChIInChI=1S/C6H8O2S3/c7-11(8)3-5-6(4-11)10-2-1-9-5/h3,6H,1-2,4H2
InChIKeyNKVLABQYIWRAKX-UHFFFAOYSA-N
XLogP1.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Thiophene, 4-(butylthio)-2,3-dihydro-, 1,1-dioxide
CID 3884409
2-Methylidenethiane 1,1-dioxide
CID 10057630
5-Ethyl-2-methyl-2,3-dihydro-1lambda~6~,4lambda~6~-dithiine-1,1,4,4-tetrone
CID 12920078
6-Ethyl-2-methyl-2,3-dihydro-1lambda~6~,4lambda~6~-dithiine-1,1,4,4-tetrone
CID 12920079
4-Methylsulfanyl-2,3-dihydrothiophene 1,1-dioxide
CID 13071993
4-Ethylsulfonyl-2,3-dihydrothiophene
CID 22092219
2,3,7,7a-Tetrahydrothieno[3,4-b][1,4]dithiine 1,1,4,4,6,6-hexaoxide
CID 14416615
2-Methyl-3-methylidene-1,4-dithiane 1,1,4,4-tetraoxide
CID 169451315

Frequently Asked Questions

What is the IUPAC name of 2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 6,6-dioxide?
The IUPAC name of 2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 6,6-dioxide (CID 14416613) is 2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 6,6-dioxide.
What is the SMILES notation for 2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 6,6-dioxide?
The canonical SMILES for 2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 6,6-dioxide is O=S1(=O)C=C2SCCSC2C1.
What is the InChIKey of 2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 6,6-dioxide?
The InChIKey is NKVLABQYIWRAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2S3/c7-11(8)3-5-6(4-11)10-2-1-9-5/h3,6H,1-2,4H2.
What are the key properties of 2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 6,6-dioxide?
2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 6,6-dioxide has a molecular weight of 208.33 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dithiine 6,6-dioxide is sourced from PubChem (CID 14416613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).