3-methyl-1,6,2,5-dioxadithionane 2,2,5,5-tetraoxide

C6H12O6S2 — CID 175532394

IUPAC3-methyl-1,6,2,5-dioxadithionane 2,2,5,5-tetraoxide
SMILESCC1CS(=O)(=O)OCCCOS1(=O)=O
InChIInChI=1S/C6H12O6S2/c1-6-5-13(7,8)11-3-2-4-12-14(6,9)10/h6H,2-5H2,1H3
InChIKeyMUMKCTWMZQAILL-UHFFFAOYSA-N
MW244.29 g/mol
LogP-0.53
Rot. Bonds

About 3-methyl-1,6,2,5-dioxadithionane 2,2,5,5-tetraoxide

3-methyl-1,6,2,5-dioxadithionane 2,2,5,5-tetraoxide (PubChem CID 175532394) has the molecular formula C6H12O6S2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-methyl-1,6,2,5-dioxadithionane 2,2,5,5-tetraoxide.

Molecular Properties

Compound Name3-methyl-1,6,2,5-dioxadithionane 2,2,5,5-tetraoxide
PubChem CID175532394
Molecular FormulaC6H12O6S2
Molecular Weight244.29 g/mol
Exact Mass244.01
IUPAC Name3-methyl-1,6,2,5-dioxadithionane 2,2,5,5-tetraoxide
SMILESCC1CS(=O)(=O)OCCCOS1(=O)=O
InChIInChI=1S/C6H12O6S2/c1-6-5-13(7,8)11-3-2-4-12-14(6,9)10/h6H,2-5H2,1H3
InChIKeyMUMKCTWMZQAILL-UHFFFAOYSA-N
XLogP-0.53
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1,5,2,4-dioxadithiocane 2,2,4,4-tetraoxide;propane-1,3-diol
CID 88690323
1-oxa-2λ6-thiacyclooctadecane 2,2-dioxide
CID 154094068
1-oxa-2λ6-thiacycloundecane 2,2-dioxide
CID 140634565
3-fluorooxathiepane 2,2-dioxide
CID 89251516
5-methyloxathiepane 2,2-dioxide
CID 89251453
4-deuteriooxathiane 2,2-dioxide
CID 175841659
methane;2-methyl-1,3-dioxane
CID 144526875
3-bromooxathiolane 2,2-dioxide
CID 71376473
(4R)-2,2-dioxooxathiolan-4-amine
CID 131187842
ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;methane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiolane 2,2-dioxide;thiolane 1,1-dioxide
CID 158000928
methyl butane-1-sulfonate;oxathiolane 2,2-dioxide
CID 162195351
6-methyl-6,7-dihydro-3H-oxathiepine 2,2-dioxide
CID 89251624

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,6,2,5-dioxadithionane 2,2,5,5-tetraoxide?
The IUPAC name of 3-methyl-1,6,2,5-dioxadithionane 2,2,5,5-tetraoxide (CID 175532394) is 3-methyl-1,6,2,5-dioxadithionane 2,2,5,5-tetraoxide.
What is the SMILES notation for 3-methyl-1,6,2,5-dioxadithionane 2,2,5,5-tetraoxide?
The canonical SMILES for 3-methyl-1,6,2,5-dioxadithionane 2,2,5,5-tetraoxide is CC1CS(=O)(=O)OCCCOS1(=O)=O.
What is the InChIKey of 3-methyl-1,6,2,5-dioxadithionane 2,2,5,5-tetraoxide?
The InChIKey is MUMKCTWMZQAILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O6S2/c1-6-5-13(7,8)11-3-2-4-12-14(6,9)10/h6H,2-5H2,1H3.
What are the key properties of 3-methyl-1,6,2,5-dioxadithionane 2,2,5,5-tetraoxide?
3-methyl-1,6,2,5-dioxadithionane 2,2,5,5-tetraoxide has a molecular weight of 244.29 g/mol, XLogP of -0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,6,2,5-dioxadithionane 2,2,5,5-tetraoxide is sourced from PubChem (CID 175532394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).