6-methyl-3-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide

C6H10O12S4 — CID 129060925

IUPAC6-methyl-3-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide
SMILESCC1OS(=O)(=O)C(CC2OS(=O)(=O)CS(=O)(=O)O2)S(=O)(=O)O1
InChIInChI=1S/C6H10O12S4/c1-4-15-21(11,12)6(22(13,14)16-4)2-5-17-19(7,8)3-20(9,10)18-5/h4-6H,2-3H2,1H3
InChIKeyRDAKBBIQJKFYKR-UHFFFAOYSA-N
MW402.40 g/mol
LogP-2.26
Rot. Bonds2

About 6-methyl-3-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide

6-methyl-3-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide (PubChem CID 129060925) has the molecular formula C6H10O12S4 and a molecular weight of 402.40 g/mol. Its IUPAC name is 6-methyl-3-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide.

Molecular Properties

Compound Name6-methyl-3-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide
PubChem CID129060925
Molecular FormulaC6H10O12S4
Molecular Weight402.40 g/mol
Exact Mass401.91
IUPAC Name6-methyl-3-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide
SMILESCC1OS(=O)(=O)C(CC2OS(=O)(=O)CS(=O)(=O)O2)S(=O)(=O)O1
InChIInChI=1S/C6H10O12S4/c1-4-15-21(11,12)6(22(13,14)16-4)2-5-17-19(7,8)3-20(9,10)18-5/h4-6H,2-3H2,1H3
InChIKeyRDAKBBIQJKFYKR-UHFFFAOYSA-N
XLogP-2.26
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.40
LogP ≤ 5-2.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide?
The IUPAC name of 6-methyl-3-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide (CID 129060925) is 6-methyl-3-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide.
What is the SMILES notation for 6-methyl-3-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide?
The canonical SMILES for 6-methyl-3-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide is CC1OS(=O)(=O)C(CC2OS(=O)(=O)CS(=O)(=O)O2)S(=O)(=O)O1.
What is the InChIKey of 6-methyl-3-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide?
The InChIKey is RDAKBBIQJKFYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O12S4/c1-4-15-21(11,12)6(22(13,14)16-4)2-5-17-19(7,8)3-20(9,10)18-5/h4-6H,2-3H2,1H3.
What are the key properties of 6-methyl-3-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide?
6-methyl-3-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide has a molecular weight of 402.40 g/mol, XLogP of -2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide is sourced from PubChem (CID 129060925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).