5-methyl-2,3,4a,5-tetrahydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide

C9H12O4S2 — CID 130329784

IUPAC5-methyl-2,3,4a,5-tetrahydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide
SMILESCC1C=CC=C2C1S(=O)(=O)CCS2(=O)=O
InChIInChI=1S/C9H12O4S2/c1-7-3-2-4-8-9(7)15(12,13)6-5-14(8,10)11/h2-4,7,9H,5-6H2,1H3
InChIKeyOBDFCLMIHOUGIR-UHFFFAOYSA-N
MW248.32 g/mol
LogP0.29
Rot. Bonds

About 5-methyl-2,3,4a,5-tetrahydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide

5-methyl-2,3,4a,5-tetrahydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide (PubChem CID 130329784) has the molecular formula C9H12O4S2 and a molecular weight of 248.32 g/mol. Its IUPAC name is 5-methyl-2,3,4a,5-tetrahydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide.

Molecular Properties

Compound Name5-methyl-2,3,4a,5-tetrahydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide
PubChem CID130329784
Molecular FormulaC9H12O4S2
Molecular Weight248.32 g/mol
Exact Mass248.02
IUPAC Name5-methyl-2,3,4a,5-tetrahydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide
SMILESCC1C=CC=C2C1S(=O)(=O)CCS2(=O)=O
InChIInChI=1S/C9H12O4S2/c1-7-3-2-4-8-9(7)15(12,13)6-5-14(8,10)11/h2-4,7,9H,5-6H2,1H3
InChIKeyOBDFCLMIHOUGIR-UHFFFAOYSA-N
XLogP0.29
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,3,4a,5-tetrahydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide?
The IUPAC name of 5-methyl-2,3,4a,5-tetrahydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide (CID 130329784) is 5-methyl-2,3,4a,5-tetrahydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide.
What is the SMILES notation for 5-methyl-2,3,4a,5-tetrahydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide?
The canonical SMILES for 5-methyl-2,3,4a,5-tetrahydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide is CC1C=CC=C2C1S(=O)(=O)CCS2(=O)=O.
What is the InChIKey of 5-methyl-2,3,4a,5-tetrahydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide?
The InChIKey is OBDFCLMIHOUGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S2/c1-7-3-2-4-8-9(7)15(12,13)6-5-14(8,10)11/h2-4,7,9H,5-6H2,1H3.
What are the key properties of 5-methyl-2,3,4a,5-tetrahydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide?
5-methyl-2,3,4a,5-tetrahydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide has a molecular weight of 248.32 g/mol, XLogP of 0.29, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,3,4a,5-tetrahydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide is sourced from PubChem (CID 130329784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).