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

C11H20N2O9S3 — CID 91050293

IUPAC1-[[4-(1,1-dihydroxyethylamino)-5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide
SMILESC=C(SC1=C(C)C(NC(C)(O)O)C(O)(O)C(C)(O)S1(=O)=O)S(N)(=O)=O
InChIInChI=1S/C11H20N2O9S3/c1-5-7(13-10(4,15)16)11(17,18)9(3,14)24(19,20)8(5)23-6(2)25(12,21)22/h7,13-18H,2H2,1,3-4H3,(H2,12,21,22)
InChIKeyBTCGAHMKQYEXQY-UHFFFAOYSA-N
MW420.49 g/mol
LogP-2.85
Rot. Bonds5

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

1-[[4-(1,1-dihydroxyethylamino)-5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide (PubChem CID 91050293) has the molecular formula C11H20N2O9S3 and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-[[4-(1,1-dihydroxyethylamino)-5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide.

Molecular Properties

Compound Name1-[[4-(1,1-dihydroxyethylamino)-5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide
PubChem CID91050293
Molecular FormulaC11H20N2O9S3
Molecular Weight420.49 g/mol
Exact Mass420.03
IUPAC Name1-[[4-(1,1-dihydroxyethylamino)-5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide
SMILESC=C(SC1=C(C)C(NC(C)(O)O)C(O)(O)C(C)(O)S1(=O)=O)S(N)(=O)=O
InChIInChI=1S/C11H20N2O9S3/c1-5-7(13-10(4,15)16)11(17,18)9(3,14)24(19,20)8(5)23-6(2)25(12,21)22/h7,13-18H,2H2,1,3-4H3,(H2,12,21,22)
InChIKeyBTCGAHMKQYEXQY-UHFFFAOYSA-N
XLogP-2.85
TPSA207.48 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500420.49
LogP ≤ 5-2.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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-[[5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide
CID 91081882
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-(methoxymethyl)-1,1-dioxo-4-(1,1,1,2-tetrahydroxypropan-2-ylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethanesulfonamide
CID 91181901
1-[[5-(hydroxymethyl)-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
CID 91328296
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-[[4-(1,1-dihydroxyethylamino)-5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide?
The IUPAC name of 1-[[4-(1,1-dihydroxyethylamino)-5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide (CID 91050293) is 1-[[4-(1,1-dihydroxyethylamino)-5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide.
What is the SMILES notation for 1-[[4-(1,1-dihydroxyethylamino)-5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide?
The canonical SMILES for 1-[[4-(1,1-dihydroxyethylamino)-5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide is C=C(SC1=C(C)C(NC(C)(O)O)C(O)(O)C(C)(O)S1(=O)=O)S(N)(=O)=O.
What is the InChIKey of 1-[[4-(1,1-dihydroxyethylamino)-5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide?
The InChIKey is BTCGAHMKQYEXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O9S3/c1-5-7(13-10(4,15)16)11(17,18)9(3,14)24(19,20)8(5)23-6(2)25(12,21)22/h7,13-18H,2H2,1,3-4H3,(H2,12,21,22).
What are the key properties of 1-[[4-(1,1-dihydroxyethylamino)-5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide?
1-[[4-(1,1-dihydroxyethylamino)-5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide has a molecular weight of 420.49 g/mol, XLogP of -2.85, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,1-dihydroxyethylamino)-5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide is sourced from PubChem (CID 91050293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).