1-[[5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide

C11H20N2O10S3 — CID 91081882

IUPAC1-[[5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide
SMILESC=C(SC1=C(C)C(NCC(O)(O)O)C(O)(O)C(C)(O)S1(=O)=O)S(N)(=O)=O
InChIInChI=1S/C11H20N2O10S3/c1-5-7(13-4-10(15,16)17)11(18,19)9(3,14)25(20,21)8(5)24-6(2)26(12,22)23/h7,13-19H,2,4H2,1,3H3,(H2,12,22,23)
InChIKeyOKWYOOXNQSOPHY-UHFFFAOYSA-N
MW436.49 g/mol
LogP-3.88
Rot. Bonds6

About 1-[[5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide

1-[[5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide (PubChem CID 91081882) has the molecular formula C11H20N2O10S3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 1-[[5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide.

Molecular Properties

Compound Name1-[[5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide
PubChem CID91081882
Molecular FormulaC11H20N2O10S3
Molecular Weight436.49 g/mol
Exact Mass436.03
IUPAC Name1-[[5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide
SMILESC=C(SC1=C(C)C(NCC(O)(O)O)C(O)(O)C(C)(O)S1(=O)=O)S(N)(=O)=O
InChIInChI=1S/C11H20N2O10S3/c1-5-7(13-4-10(15,16)17)11(18,19)9(3,14)25(20,21)8(5)24-6(2)26(12,22)23/h7,13-19H,2,4H2,1,3H3,(H2,12,22,23)
InChIKeyOKWYOOXNQSOPHY-UHFFFAOYSA-N
XLogP-3.88
TPSA227.71 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500436.49
LogP ≤ 5-3.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[[5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide with MolForge

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Related Compounds

1-[[5-Ethyl-3,3-dihydroxy-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide
CID 90742842
1-[[4-(1,1-dihydroxyethylamino)-5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide
CID 91050293
2-[3,3-Dihydroxy-6-methylsulfanyl-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,4-dihydrothiopyran-5-yl]-2-hydroxyethanesulfonamide
CID 91114441
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 1-[[5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide?
The IUPAC name of 1-[[5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide (CID 91081882) is 1-[[5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide.
What is the SMILES notation for 1-[[5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide?
The canonical SMILES for 1-[[5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide is C=C(SC1=C(C)C(NCC(O)(O)O)C(O)(O)C(C)(O)S1(=O)=O)S(N)(=O)=O.
What is the InChIKey of 1-[[5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide?
The InChIKey is OKWYOOXNQSOPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O10S3/c1-5-7(13-4-10(15,16)17)11(18,19)9(3,14)25(20,21)8(5)24-6(2)26(12,22)23/h7,13-19H,2,4H2,1,3H3,(H2,12,22,23).
What are the key properties of 1-[[5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide?
1-[[5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide has a molecular weight of 436.49 g/mol, XLogP of -3.88, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide is sourced from PubChem (CID 91081882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).