1-[(5-methyl-1,1-dioxo-6-prop-1-en-2-ylsulfanyl-3,4-dihydro-2H-thiopyran-4-yl)amino]ethane-1,1-diol

C11H19NO4S2 — CID 90820336

IUPAC1-[(5-methyl-1,1-dioxo-6-prop-1-en-2-ylsulfanyl-3,4-dihydro-2H-thiopyran-4-yl)amino]ethane-1,1-diol
SMILESC=C(C)SC1=C(C)C(NC(C)(O)O)CCS1(=O)=O
InChIInChI=1S/C11H19NO4S2/c1-7(2)17-10-8(3)9(12-11(4,13)14)5-6-18(10,15)16/h9,12-14H,1,5-6H2,2-4H3
InChIKeyDFMNGKNEWKQRNO-UHFFFAOYSA-N
MW293.41 g/mol
LogP0.92
Rot. Bonds4

About 1-[(5-methyl-1,1-dioxo-6-prop-1-en-2-ylsulfanyl-3,4-dihydro-2H-thiopyran-4-yl)amino]ethane-1,1-diol

1-[(5-methyl-1,1-dioxo-6-prop-1-en-2-ylsulfanyl-3,4-dihydro-2H-thiopyran-4-yl)amino]ethane-1,1-diol (PubChem CID 90820336) has the molecular formula C11H19NO4S2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-[(5-methyl-1,1-dioxo-6-prop-1-en-2-ylsulfanyl-3,4-dihydro-2H-thiopyran-4-yl)amino]ethane-1,1-diol.

Molecular Properties

Compound Name1-[(5-methyl-1,1-dioxo-6-prop-1-en-2-ylsulfanyl-3,4-dihydro-2H-thiopyran-4-yl)amino]ethane-1,1-diol
PubChem CID90820336
Molecular FormulaC11H19NO4S2
Molecular Weight293.41 g/mol
Exact Mass293.08
IUPAC Name1-[(5-methyl-1,1-dioxo-6-prop-1-en-2-ylsulfanyl-3,4-dihydro-2H-thiopyran-4-yl)amino]ethane-1,1-diol
SMILESC=C(C)SC1=C(C)C(NC(C)(O)O)CCS1(=O)=O
InChIInChI=1S/C11H19NO4S2/c1-7(2)17-10-8(3)9(12-11(4,13)14)5-6-18(10,15)16/h9,12-14H,1,5-6H2,2-4H3
InChIKeyDFMNGKNEWKQRNO-UHFFFAOYSA-N
XLogP0.92
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(5-methyl-1,1-dioxo-6-prop-1-en-2-ylsulfanyl-3,4-dihydro-2H-thiopyran-4-yl)amino]ethane-1,1-diol with MolForge

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Related Compounds

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-[[2,5-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
CID 91500251

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1,1-dioxo-6-prop-1-en-2-ylsulfanyl-3,4-dihydro-2H-thiopyran-4-yl)amino]ethane-1,1-diol?
The IUPAC name of 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) is 1-[(5-methyl-1,1-dioxo-6-prop-1-en-2-ylsulfanyl-3,4-dihydro-2H-thiopyran-4-yl)amino]ethane-1,1-diol.
What is the SMILES notation for 1-[(5-methyl-1,1-dioxo-6-prop-1-en-2-ylsulfanyl-3,4-dihydro-2H-thiopyran-4-yl)amino]ethane-1,1-diol?
The canonical SMILES for 1-[(5-methyl-1,1-dioxo-6-prop-1-en-2-ylsulfanyl-3,4-dihydro-2H-thiopyran-4-yl)amino]ethane-1,1-diol is C=C(C)SC1=C(C)C(NC(C)(O)O)CCS1(=O)=O.
What is the InChIKey of 1-[(5-methyl-1,1-dioxo-6-prop-1-en-2-ylsulfanyl-3,4-dihydro-2H-thiopyran-4-yl)amino]ethane-1,1-diol?
The InChIKey is DFMNGKNEWKQRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S2/c1-7(2)17-10-8(3)9(12-11(4,13)14)5-6-18(10,15)16/h9,12-14H,1,5-6H2,2-4H3.
What are the key properties of 1-[(5-methyl-1,1-dioxo-6-prop-1-en-2-ylsulfanyl-3,4-dihydro-2H-thiopyran-4-yl)amino]ethane-1,1-diol?
1-[(5-methyl-1,1-dioxo-6-prop-1-en-2-ylsulfanyl-3,4-dihydro-2H-thiopyran-4-yl)amino]ethane-1,1-diol has a molecular weight of 293.41 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1,1-dioxo-6-prop-1-en-2-ylsulfanyl-3,4-dihydro-2H-thiopyran-4-yl)amino]ethane-1,1-diol is sourced from PubChem (CID 90820336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).