1-[[4-(dihydroxymethylamino)-2-hydroxy-5-methyl-1,1-dioxo-2-(2,2,2-trihydroxyethyl)-3,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide

C11H20N2O10S3 — CID 91042886

About 1-[[4-(dihydroxymethylamino)-2-hydroxy-5-methyl-1,1-dioxo-2-(2,2,2-trihydroxyethyl)-3,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide

1-[[4-(dihydroxymethylamino)-2-hydroxy-5-methyl-1,1-dioxo-2-(2,2,2-trihydroxyethyl)-3,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide (PubChem CID 91042886) has the molecular formula C11H20N2O10S3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 1-[[4-(dihydroxymethylamino)-2-hydroxy-5-methyl-1,1-dioxo-2-(2,2,2-trihydroxyethyl)-3,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide.

Molecular Properties

• Compound Name: 1-[[4-(dihydroxymethylamino)-2-hydroxy-5-methyl-1,1-dioxo-2-(2,2,2-trihydroxyethyl)-3,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide
• PubChem CID: 91042886
• Molecular Formula: C11H20N2O10S3
• Molecular Weight: 436.49 g/mol
• Exact Mass: 436.03
• IUPAC Name: 1-[[4-(dihydroxymethylamino)-2-hydroxy-5-methyl-1,1-dioxo-2-(2,2,2-trihydroxyethyl)-3,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide
• SMILES: C=C(SC1=C(C)C(NC(O)O)CC(O)(CC(O)(O)O)S1(=O)=O)S(N)(=O)=O
• InChI: InChI=1S/C11H20N2O10S3/c1-5-7(13-9(14)15)3-10(16,4-11(17,18)19)25(20,21)8(5)24-6(2)26(12,22)23/h7,9,13-19H,2-4H2,1H3,(H2,12,22,23)
• InChIKey: LVTYMBUPBYDBGD-UHFFFAOYSA-N
• XLogP: -3.53
• TPSA: 227.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	436.49
LogP ≤ 5	-3.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dihydroxymethylamino)-2-hydroxy-5-methyl-1,1-dioxo-2-(2,2,2-trihydroxyethyl)-3,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide?

The IUPAC name of 1-[[4-(dihydroxymethylamino)-2-hydroxy-5-methyl-1,1-dioxo-2-(2,2,2-trihydroxyethyl)-3,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide (CID 91042886) is 1-[[4-(dihydroxymethylamino)-2-hydroxy-5-methyl-1,1-dioxo-2-(2,2,2-trihydroxyethyl)-3,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide.

What is the SMILES notation for 1-[[4-(dihydroxymethylamino)-2-hydroxy-5-methyl-1,1-dioxo-2-(2,2,2-trihydroxyethyl)-3,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide?

The canonical SMILES for 1-[[4-(dihydroxymethylamino)-2-hydroxy-5-methyl-1,1-dioxo-2-(2,2,2-trihydroxyethyl)-3,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide is C=C(SC1=C(C)C(NC(O)O)CC(O)(CC(O)(O)O)S1(=O)=O)S(N)(=O)=O.

What is the InChIKey of 1-[[4-(dihydroxymethylamino)-2-hydroxy-5-methyl-1,1-dioxo-2-(2,2,2-trihydroxyethyl)-3,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide?

The InChIKey is LVTYMBUPBYDBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O10S3/c1-5-7(13-9(14)15)3-10(16,4-11(17,18)19)25(20,21)8(5)24-6(2)26(12,22)23/h7,9,13-19H,2-4H2,1H3,(H2,12,22,23).

What are the key properties of 1-[[4-(dihydroxymethylamino)-2-hydroxy-5-methyl-1,1-dioxo-2-(2,2,2-trihydroxyethyl)-3,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide?

1-[[4-(dihydroxymethylamino)-2-hydroxy-5-methyl-1,1-dioxo-2-(2,2,2-trihydroxyethyl)-3,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide has a molecular weight of 436.49 g/mol, XLogP of -3.53, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(dihydroxymethylamino)-2-hydroxy-5-methyl-1,1-dioxo-2-(2,2,2-trihydroxyethyl)-3,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide is sourced from PubChem (CID 91042886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).