4-hydroxy-6-(methylamino)-3,3-dioxo-4,5,6,7-tetrahydro-1,3-dithionine-9-sulfonamide

C8H16N2O5S3 — CID 91124985

IUPAC4-hydroxy-6-(methylamino)-3,3-dioxo-4,5,6,7-tetrahydro-1,3-dithionine-9-sulfonamide
SMILESCNC1CC=C(S(N)(=O)=O)SCS(=O)(=O)C(O)C1
InChIInChI=1S/C8H16N2O5S3/c1-10-6-2-3-8(18(9,14)15)16-5-17(12,13)7(11)4-6/h3,6-7,10-11H,2,4-5H2,1H3,(H2,9,14,15)
InChIKeyXLSGCPNSPLCQBF-UHFFFAOYSA-N
MW316.43 g/mol
LogP-1.08
Rot. Bonds2

About 4-hydroxy-6-(methylamino)-3,3-dioxo-4,5,6,7-tetrahydro-1,3-dithionine-9-sulfonamide

4-hydroxy-6-(methylamino)-3,3-dioxo-4,5,6,7-tetrahydro-1,3-dithionine-9-sulfonamide (PubChem CID 91124985) has the molecular formula C8H16N2O5S3 and a molecular weight of 316.43 g/mol. Its IUPAC name is 4-hydroxy-6-(methylamino)-3,3-dioxo-4,5,6,7-tetrahydro-1,3-dithionine-9-sulfonamide.

Molecular Properties

Compound Name4-hydroxy-6-(methylamino)-3,3-dioxo-4,5,6,7-tetrahydro-1,3-dithionine-9-sulfonamide
PubChem CID91124985
Molecular FormulaC8H16N2O5S3
Molecular Weight316.43 g/mol
Exact Mass316.02
IUPAC Name4-hydroxy-6-(methylamino)-3,3-dioxo-4,5,6,7-tetrahydro-1,3-dithionine-9-sulfonamide
SMILESCNC1CC=C(S(N)(=O)=O)SCS(=O)(=O)C(O)C1
InChIInChI=1S/C8H16N2O5S3/c1-10-6-2-3-8(18(9,14)15)16-5-17(12,13)7(11)4-6/h3,6-7,10-11H,2,4-5H2,1H3,(H2,9,14,15)
InChIKeyXLSGCPNSPLCQBF-UHFFFAOYSA-N
XLogP-1.08
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(methylamino)-3,3-dioxo-4,5,6,7-tetrahydro-1,3-dithionine-9-sulfonamide?
The IUPAC name of 4-hydroxy-6-(methylamino)-3,3-dioxo-4,5,6,7-tetrahydro-1,3-dithionine-9-sulfonamide (CID 91124985) is 4-hydroxy-6-(methylamino)-3,3-dioxo-4,5,6,7-tetrahydro-1,3-dithionine-9-sulfonamide.
What is the SMILES notation for 4-hydroxy-6-(methylamino)-3,3-dioxo-4,5,6,7-tetrahydro-1,3-dithionine-9-sulfonamide?
The canonical SMILES for 4-hydroxy-6-(methylamino)-3,3-dioxo-4,5,6,7-tetrahydro-1,3-dithionine-9-sulfonamide is CNC1CC=C(S(N)(=O)=O)SCS(=O)(=O)C(O)C1.
What is the InChIKey of 4-hydroxy-6-(methylamino)-3,3-dioxo-4,5,6,7-tetrahydro-1,3-dithionine-9-sulfonamide?
The InChIKey is XLSGCPNSPLCQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O5S3/c1-10-6-2-3-8(18(9,14)15)16-5-17(12,13)7(11)4-6/h3,6-7,10-11H,2,4-5H2,1H3,(H2,9,14,15).
What are the key properties of 4-hydroxy-6-(methylamino)-3,3-dioxo-4,5,6,7-tetrahydro-1,3-dithionine-9-sulfonamide?
4-hydroxy-6-(methylamino)-3,3-dioxo-4,5,6,7-tetrahydro-1,3-dithionine-9-sulfonamide has a molecular weight of 316.43 g/mol, XLogP of -1.08, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(methylamino)-3,3-dioxo-4,5,6,7-tetrahydro-1,3-dithionine-9-sulfonamide is sourced from PubChem (CID 91124985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).