5,5-dihydroxy-2-methyl-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide

C9H18N2O6S3 — CID 91352732

IUPAC5,5-dihydroxy-2-methyl-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide
SMILESCNC1CC=C(S(N)(=O)=O)SC(C)S(=O)(=O)CC1(O)O
InChIInChI=1S/C9H18N2O6S3/c1-6-18-8(20(10,16)17)4-3-7(11-2)9(12,13)5-19(6,14)15/h4,6-7,11-13H,3,5H2,1-2H3,(H2,10,16,17)
InChIKeyQHSQJRQJWMSWQM-UHFFFAOYSA-N
MW346.45 g/mol
LogP-1.72
Rot. Bonds2

About 5,5-dihydroxy-2-methyl-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide

5,5-dihydroxy-2-methyl-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide (PubChem CID 91352732) has the molecular formula C9H18N2O6S3 and a molecular weight of 346.45 g/mol. Its IUPAC name is 5,5-dihydroxy-2-methyl-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide.

Molecular Properties

Compound Name5,5-dihydroxy-2-methyl-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide
PubChem CID91352732
Molecular FormulaC9H18N2O6S3
Molecular Weight346.45 g/mol
Exact Mass346.03
IUPAC Name5,5-dihydroxy-2-methyl-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide
SMILESCNC1CC=C(S(N)(=O)=O)SC(C)S(=O)(=O)CC1(O)O
InChIInChI=1S/C9H18N2O6S3/c1-6-18-8(20(10,16)17)4-3-7(11-2)9(12,13)5-19(6,14)15/h4,6-7,11-13H,3,5H2,1-2H3,(H2,10,16,17)
InChIKeyQHSQJRQJWMSWQM-UHFFFAOYSA-N
XLogP-1.72
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 5-1.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dihydroxy-2-methyl-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide?
The IUPAC name of 5,5-dihydroxy-2-methyl-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide (CID 91352732) is 5,5-dihydroxy-2-methyl-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide.
What is the SMILES notation for 5,5-dihydroxy-2-methyl-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide?
The canonical SMILES for 5,5-dihydroxy-2-methyl-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide is CNC1CC=C(S(N)(=O)=O)SC(C)S(=O)(=O)CC1(O)O.
What is the InChIKey of 5,5-dihydroxy-2-methyl-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide?
The InChIKey is QHSQJRQJWMSWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O6S3/c1-6-18-8(20(10,16)17)4-3-7(11-2)9(12,13)5-19(6,14)15/h4,6-7,11-13H,3,5H2,1-2H3,(H2,10,16,17).
What are the key properties of 5,5-dihydroxy-2-methyl-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide?
5,5-dihydroxy-2-methyl-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide has a molecular weight of 346.45 g/mol, XLogP of -1.72, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dihydroxy-2-methyl-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide is sourced from PubChem (CID 91352732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).