1-[[3,3-dihydroxy-5-methyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide

C10H18N2O9S3 — CID 91439864

IUPAC1-[[3,3-dihydroxy-5-methyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide
SMILESC=C(SC1=C(C)C(NCC(O)(O)O)C(O)(O)CS1(=O)=O)S(N)(=O)=O
InChIInChI=1S/C10H18N2O9S3/c1-5-7(12-3-10(15,16)17)9(13,14)4-23(18,19)8(5)22-6(2)24(11,20)21/h7,12-17H,2-4H2,1H3,(H2,11,20,21)
InChIKeyJRDJKKJOHXWAAO-UHFFFAOYSA-N
MW406.46 g/mol
LogP-3.59
Rot. Bonds6

About 1-[[3,3-dihydroxy-5-methyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide

1-[[3,3-dihydroxy-5-methyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide (PubChem CID 91439864) has the molecular formula C10H18N2O9S3 and a molecular weight of 406.46 g/mol. Its IUPAC name is 1-[[3,3-dihydroxy-5-methyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide.

Molecular Properties

Compound Name1-[[3,3-dihydroxy-5-methyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide
PubChem CID91439864
Molecular FormulaC10H18N2O9S3
Molecular Weight406.46 g/mol
Exact Mass406.02
IUPAC Name1-[[3,3-dihydroxy-5-methyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide
SMILESC=C(SC1=C(C)C(NCC(O)(O)O)C(O)(O)CS1(=O)=O)S(N)(=O)=O
InChIInChI=1S/C10H18N2O9S3/c1-5-7(12-3-10(15,16)17)9(13,14)4-23(18,19)8(5)22-6(2)24(11,20)21/h7,12-17H,2-4H2,1H3,(H2,11,20,21)
InChIKeyJRDJKKJOHXWAAO-UHFFFAOYSA-N
XLogP-3.59
TPSA207.48 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500406.46
LogP ≤ 5-3.59
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-[[4-(1,1-dihydroxyethylamino)-5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide
CID 91050293
1-[[5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide
CID 91081882
1-[[4-(1,1-dihydroxyethylamino)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
CID 91344559
1-[[2,5-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
CID 91500251
5,5-dihydroxy-6-(methylamino)-3,3-dioxo-6,7-dihydro-4H-1,3-dithionine-9-sulfonamide
CID 91530012

Frequently Asked Questions

What is the IUPAC name of 1-[[3,3-dihydroxy-5-methyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide?
The IUPAC name of 1-[[3,3-dihydroxy-5-methyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide (CID 91439864) is 1-[[3,3-dihydroxy-5-methyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide.
What is the SMILES notation for 1-[[3,3-dihydroxy-5-methyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide?
The canonical SMILES for 1-[[3,3-dihydroxy-5-methyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide is C=C(SC1=C(C)C(NCC(O)(O)O)C(O)(O)CS1(=O)=O)S(N)(=O)=O.
What is the InChIKey of 1-[[3,3-dihydroxy-5-methyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide?
The InChIKey is JRDJKKJOHXWAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O9S3/c1-5-7(12-3-10(15,16)17)9(13,14)4-23(18,19)8(5)22-6(2)24(11,20)21/h7,12-17H,2-4H2,1H3,(H2,11,20,21).
What are the key properties of 1-[[3,3-dihydroxy-5-methyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide?
1-[[3,3-dihydroxy-5-methyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide has a molecular weight of 406.46 g/mol, XLogP of -3.59, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,3-dihydroxy-5-methyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide is sourced from PubChem (CID 91439864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).