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

C10H18N2O5S3 — CID 91111590

IUPAC1-[[4-(ethylamino)-5-(hydroxymethyl)-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
SMILESC=C(SC1=C(CO)C(NCC)CCS1(=O)=O)S(N)(=O)=O
InChIInChI=1S/C10H18N2O5S3/c1-3-12-9-4-5-19(14,15)10(8(9)6-13)18-7(2)20(11,16)17/h9,12-13H,2-6H2,1H3,(H2,11,16,17)
InChIKeyCYRHOJPZBUBYJF-UHFFFAOYSA-N
MW342.46 g/mol
LogP-0.52
Rot. Bonds6

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

1-[[4-(ethylamino)-5-(hydroxymethyl)-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide (PubChem CID 91111590) has the molecular formula C10H18N2O5S3 and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-[[4-(ethylamino)-5-(hydroxymethyl)-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide.

Molecular Properties

Compound Name1-[[4-(ethylamino)-5-(hydroxymethyl)-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
PubChem CID91111590
Molecular FormulaC10H18N2O5S3
Molecular Weight342.46 g/mol
Exact Mass342.04
IUPAC Name1-[[4-(ethylamino)-5-(hydroxymethyl)-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
SMILESC=C(SC1=C(CO)C(NCC)CCS1(=O)=O)S(N)(=O)=O
InChIInChI=1S/C10H18N2O5S3/c1-3-12-9-4-5-19(14,15)10(8(9)6-13)18-7(2)20(11,16)17/h9,12-13H,2-6H2,1H3,(H2,11,16,17)
InChIKeyCYRHOJPZBUBYJF-UHFFFAOYSA-N
XLogP-0.52
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(ethylamino)-5-(hydroxymethyl)-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide?
The IUPAC name of 1-[[4-(ethylamino)-5-(hydroxymethyl)-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide (CID 91111590) is 1-[[4-(ethylamino)-5-(hydroxymethyl)-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide.
What is the SMILES notation for 1-[[4-(ethylamino)-5-(hydroxymethyl)-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide?
The canonical SMILES for 1-[[4-(ethylamino)-5-(hydroxymethyl)-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide is C=C(SC1=C(CO)C(NCC)CCS1(=O)=O)S(N)(=O)=O.
What is the InChIKey of 1-[[4-(ethylamino)-5-(hydroxymethyl)-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide?
The InChIKey is CYRHOJPZBUBYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5S3/c1-3-12-9-4-5-19(14,15)10(8(9)6-13)18-7(2)20(11,16)17/h9,12-13H,2-6H2,1H3,(H2,11,16,17).
What are the key properties of 1-[[4-(ethylamino)-5-(hydroxymethyl)-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide?
1-[[4-(ethylamino)-5-(hydroxymethyl)-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide has a molecular weight of 342.46 g/mol, XLogP of -0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(ethylamino)-5-(hydroxymethyl)-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide is sourced from PubChem (CID 91111590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).