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

C11H20N2O7S3 — CID 91500251

IUPAC1-[[2,5-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
SMILESC=C(SC1=C(C)C(NCC(O)(O)O)CC(C)S1(=O)=O)S(N)(=O)=O
InChIInChI=1S/C11H20N2O7S3/c1-6-4-9(13-5-11(14,15)16)7(2)10(22(6,17)18)21-8(3)23(12,19)20/h6,9,13-16H,3-5H2,1-2H3,(H2,12,19,20)
InChIKeyVLYVFWGKKDIQBN-UHFFFAOYSA-N
MW388.49 g/mol
LogP-1.49
Rot. Bonds6

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

1-[[2,5-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide (PubChem CID 91500251) has the molecular formula C11H20N2O7S3 and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[[2,5-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide.

Molecular Properties

Compound Name1-[[2,5-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
PubChem CID91500251
Molecular FormulaC11H20N2O7S3
Molecular Weight388.49 g/mol
Exact Mass388.04
IUPAC Name1-[[2,5-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
SMILESC=C(SC1=C(C)C(NCC(O)(O)O)CC(C)S1(=O)=O)S(N)(=O)=O
InChIInChI=1S/C11H20N2O7S3/c1-6-4-9(13-5-11(14,15)16)7(2)10(22(6,17)18)21-8(3)23(12,19)20/h6,9,13-16H,3-5H2,1-2H3,(H2,12,19,20)
InChIKeyVLYVFWGKKDIQBN-UHFFFAOYSA-N
XLogP-1.49
TPSA167.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 5-1.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-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)-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
CID 91131851
1-[[4-(1,1-dihydroxyethylamino)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
CID 91344559
1-[[3,3-Dihydroxy-5-methyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide
CID 91439864
1-[[(2S,4S)-4-(ethylamino)-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
CID 148226261

Frequently Asked Questions

What is the IUPAC name of 1-[[2,5-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide?
The IUPAC name of 1-[[2,5-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide (CID 91500251) is 1-[[2,5-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide.
What is the SMILES notation for 1-[[2,5-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide?
The canonical SMILES for 1-[[2,5-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide is C=C(SC1=C(C)C(NCC(O)(O)O)CC(C)S1(=O)=O)S(N)(=O)=O.
What is the InChIKey of 1-[[2,5-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide?
The InChIKey is VLYVFWGKKDIQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O7S3/c1-6-4-9(13-5-11(14,15)16)7(2)10(22(6,17)18)21-8(3)23(12,19)20/h6,9,13-16H,3-5H2,1-2H3,(H2,12,19,20).
What are the key properties of 1-[[2,5-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide?
1-[[2,5-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide has a molecular weight of 388.49 g/mol, XLogP of -1.49, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,5-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide is sourced from PubChem (CID 91500251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).