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

C8H16N2O6S3 — CID 91530012

IUPAC5,5-dihydroxy-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide
SMILESCNC1CC=C(S(N)(=O)=O)SCS(=O)(=O)CC1(O)O
InChIInChI=1S/C8H16N2O6S3/c1-10-6-2-3-7(19(9,15)16)17-5-18(13,14)4-8(6,11)12/h3,6,10-12H,2,4-5H2,1H3,(H2,9,15,16)
InChIKeyLTSXRLORWMDELK-UHFFFAOYSA-N
MW332.43 g/mol
LogP-2.11
Rot. Bonds2

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

5,5-dihydroxy-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide (PubChem CID 91530012) has the molecular formula C8H16N2O6S3 and a molecular weight of 332.43 g/mol. Its IUPAC name is 5,5-dihydroxy-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide.

Molecular Properties

Compound Name5,5-dihydroxy-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide
PubChem CID91530012
Molecular FormulaC8H16N2O6S3
Molecular Weight332.43 g/mol
Exact Mass332.02
IUPAC Name5,5-dihydroxy-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide
SMILESCNC1CC=C(S(N)(=O)=O)SCS(=O)(=O)CC1(O)O
InChIInChI=1S/C8H16N2O6S3/c1-10-6-2-3-7(19(9,15)16)17-5-18(13,14)4-8(6,11)12/h3,6,10-12H,2,4-5H2,1H3,(H2,9,15,16)
InChIKeyLTSXRLORWMDELK-UHFFFAOYSA-N
XLogP-2.11
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 5-2.11
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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Related Compounds

4-Hydroxy-6-(methylamino)-3,3-dioxo-4,5,6,7-tetrahydro-1,3-dithionine-9-sulfonamide
CID 91124985
5,5-dihydroxy-2-methyl-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide
CID 91352732
1-[[3,3-Dihydroxy-5-methyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide
CID 91439864

Frequently Asked Questions

What is the IUPAC name of 5,5-dihydroxy-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide?
The IUPAC name of 5,5-dihydroxy-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide (CID 91530012) is 5,5-dihydroxy-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide.
What is the SMILES notation for 5,5-dihydroxy-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide?
The canonical SMILES for 5,5-dihydroxy-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide is CNC1CC=C(S(N)(=O)=O)SCS(=O)(=O)CC1(O)O.
What is the InChIKey of 5,5-dihydroxy-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide?
The InChIKey is LTSXRLORWMDELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O6S3/c1-10-6-2-3-7(19(9,15)16)17-5-18(13,14)4-8(6,11)12/h3,6,10-12H,2,4-5H2,1H3,(H2,9,15,16).
What are the key properties of 5,5-dihydroxy-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide?
5,5-dihydroxy-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide has a molecular weight of 332.43 g/mol, XLogP of -2.11, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dihydroxy-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide is sourced from PubChem (CID 91530012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).