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

C11H20N2O6S3 — CID 91131851

IUPAC1-[[4-(1,1-dihydroxyethylamino)-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
SMILESC=C(SC1=C(C)C(NC(C)(O)O)CC(C)S1(=O)=O)S(N)(=O)=O
InChIInChI=1S/C11H20N2O6S3/c1-6-5-9(13-11(4,14)15)7(2)10(21(6,16)17)20-8(3)22(12,18)19/h6,9,13-15H,3,5H2,1-2,4H3,(H2,12,18,19)
InChIKeyWPHXPTVTJWGCDD-UHFFFAOYSA-N
MW372.49 g/mol
LogP-0.47
Rot. Bonds5

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

1-[[4-(1,1-dihydroxyethylamino)-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide (PubChem CID 91131851) has the molecular formula C11H20N2O6S3 and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-[[4-(1,1-dihydroxyethylamino)-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide.

Molecular Properties

Compound Name1-[[4-(1,1-dihydroxyethylamino)-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
PubChem CID91131851
Molecular FormulaC11H20N2O6S3
Molecular Weight372.49 g/mol
Exact Mass372.05
IUPAC Name1-[[4-(1,1-dihydroxyethylamino)-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
SMILESC=C(SC1=C(C)C(NC(C)(O)O)CC(C)S1(=O)=O)S(N)(=O)=O
InChIInChI=1S/C11H20N2O6S3/c1-6-5-9(13-11(4,14)15)7(2)10(21(6,16)17)20-8(3)22(12,18)19/h6,9,13-15H,3,5H2,1-2,4H3,(H2,12,18,19)
InChIKeyWPHXPTVTJWGCDD-UHFFFAOYSA-N
XLogP-0.47
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4S,6S)-4-(ethylamino)-6-methyl-1,7,7-trioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 68990769
1-[[5-Ethyl-3,3-dihydroxy-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide
CID 90742842
[4-(Dihydroxymethylamino)-2-hydroxy-2,5-dimethyl-1,1-dioxo-3,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide
CID 90769183
1-[(5-methyl-1,1-dioxo-6-prop-1-en-2-ylsulfanyl-3,4-dihydro-2H-thiopyran-4-yl)amino]ethane-1,1-diol
CID 90820336
3-(1,1,2,2,2-Pentahydroxyethylamino)-3-(2-sulfamoyl-2,3-dihydrothiophen-4-yl)propane-1-sulfinic acid
CID 90831178
7,7-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4,5,6-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 90951011
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
(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-b]thiopyran-6-sulfonamide
CID 91973858
5-(Ethylamino)-7-methyl-8,8-dioxo-4,5,6,7-tetrahydrothiopyrano[2,3-b]thiopyran-2-sulfonamide
CID 123446376
1-[[(2S,4S)-4-(ethylamino)-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
CID 148226261
7,7-dioxo-4-(propan-2-ylamino)-3,4,5,6-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 9818759

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,1-dihydroxyethylamino)-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide?
The IUPAC name of 1-[[4-(1,1-dihydroxyethylamino)-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide (CID 91131851) is 1-[[4-(1,1-dihydroxyethylamino)-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide.
What is the SMILES notation for 1-[[4-(1,1-dihydroxyethylamino)-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide?
The canonical SMILES for 1-[[4-(1,1-dihydroxyethylamino)-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide is C=C(SC1=C(C)C(NC(C)(O)O)CC(C)S1(=O)=O)S(N)(=O)=O.
What is the InChIKey of 1-[[4-(1,1-dihydroxyethylamino)-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide?
The InChIKey is WPHXPTVTJWGCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O6S3/c1-6-5-9(13-11(4,14)15)7(2)10(21(6,16)17)20-8(3)22(12,18)19/h6,9,13-15H,3,5H2,1-2,4H3,(H2,12,18,19).
What are the key properties of 1-[[4-(1,1-dihydroxyethylamino)-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide?
1-[[4-(1,1-dihydroxyethylamino)-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide has a molecular weight of 372.49 g/mol, XLogP of -0.47, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,1-dihydroxyethylamino)-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide is sourced from PubChem (CID 91131851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).