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

C10H18N2O6S3 — CID 91344559

IUPAC1-[[4-(1,1-dihydroxyethylamino)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
SMILESC=C(SC1=C(C)C(NC(C)(O)O)CCS1(=O)=O)S(N)(=O)=O
InChIInChI=1S/C10H18N2O6S3/c1-6-8(12-10(3,13)14)4-5-20(15,16)9(6)19-7(2)21(11,17)18/h8,12-14H,2,4-5H2,1,3H3,(H2,11,17,18)
InChIKeyOEWNVVPWLQJNJU-UHFFFAOYSA-N
MW358.46 g/mol
LogP-0.85
Rot. Bonds5

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

1-[[4-(1,1-dihydroxyethylamino)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide (PubChem CID 91344559) has the molecular formula C10H18N2O6S3 and a molecular weight of 358.46 g/mol. Its IUPAC name is 1-[[4-(1,1-dihydroxyethylamino)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide.

Molecular Properties

Compound Name1-[[4-(1,1-dihydroxyethylamino)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
PubChem CID91344559
Molecular FormulaC10H18N2O6S3
Molecular Weight358.46 g/mol
Exact Mass358.03
IUPAC Name1-[[4-(1,1-dihydroxyethylamino)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
SMILESC=C(SC1=C(C)C(NC(C)(O)O)CCS1(=O)=O)S(N)(=O)=O
InChIInChI=1S/C10H18N2O6S3/c1-6-8(12-10(3,13)14)4-5-20(15,16)9(6)19-7(2)21(11,17)18/h8,12-14H,2,4-5H2,1,3H3,(H2,11,17,18)
InChIKeyOEWNVVPWLQJNJU-UHFFFAOYSA-N
XLogP-0.85
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 5-0.85
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

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
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-[[3,3-Dihydroxy-5-methyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide
CID 91439864
1-[[2,5-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
CID 91500251
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-[[4-(1,1-dihydroxyethylamino)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide?
The IUPAC name of 1-[[4-(1,1-dihydroxyethylamino)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide (CID 91344559) is 1-[[4-(1,1-dihydroxyethylamino)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide.
What is the SMILES notation for 1-[[4-(1,1-dihydroxyethylamino)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide?
The canonical SMILES for 1-[[4-(1,1-dihydroxyethylamino)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide is C=C(SC1=C(C)C(NC(C)(O)O)CCS1(=O)=O)S(N)(=O)=O.
What is the InChIKey of 1-[[4-(1,1-dihydroxyethylamino)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide?
The InChIKey is OEWNVVPWLQJNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O6S3/c1-6-8(12-10(3,13)14)4-5-20(15,16)9(6)19-7(2)21(11,17)18/h8,12-14H,2,4-5H2,1,3H3,(H2,11,17,18).
What are the key properties of 1-[[4-(1,1-dihydroxyethylamino)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide?
1-[[4-(1,1-dihydroxyethylamino)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide has a molecular weight of 358.46 g/mol, XLogP of -0.85, 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)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide is sourced from PubChem (CID 91344559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).