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

C10H18N2O10S3 — CID 91328296

IUPAC1-[[5-(hydroxymethyl)-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
SMILESC=C(SC1=C(CO)C(NC(O)(O)C(O)(O)O)CCS1(=O)=O)S(N)(=O)=O
InChIInChI=1S/C10H18N2O10S3/c1-5(25(11,21)22)23-8-6(4-13)7(2-3-24(8,19)20)12-9(14,15)10(16,17)18/h7,12-18H,1-4H2,(H2,11,21,22)
InChIKeyCHDJWTNWHSKEQQ-UHFFFAOYSA-N
MW422.46 g/mol
LogP-4.27
Rot. Bonds7

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

1-[[5-(hydroxymethyl)-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide (PubChem CID 91328296) has the molecular formula C10H18N2O10S3 and a molecular weight of 422.46 g/mol. Its IUPAC name is 1-[[5-(hydroxymethyl)-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide.

Molecular Properties

Compound Name1-[[5-(hydroxymethyl)-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
PubChem CID91328296
Molecular FormulaC10H18N2O10S3
Molecular Weight422.46 g/mol
Exact Mass422.01
IUPAC Name1-[[5-(hydroxymethyl)-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
SMILESC=C(SC1=C(CO)C(NC(O)(O)C(O)(O)O)CCS1(=O)=O)S(N)(=O)=O
InChIInChI=1S/C10H18N2O10S3/c1-5(25(11,21)22)23-8-6(4-13)7(2-3-24(8,19)20)12-9(14,15)10(16,17)18/h7,12-18H,1-4H2,(H2,11,21,22)
InChIKeyCHDJWTNWHSKEQQ-UHFFFAOYSA-N
XLogP-4.27
TPSA227.71 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500422.46
LogP ≤ 5-4.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(1,1-dihydroxyethylamino)-5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide
CID 91050293
1-[[4-(ethylamino)-5-(hydroxymethyl)-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
CID 91111590
2-[3,3-Dihydroxy-6-methylsulfanyl-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,4-dihydrothiopyran-5-yl]-2-hydroxyethanesulfonamide
CID 91114441
1-[[3,3-Dihydroxy-5-(methoxymethyl)-1,1-dioxo-4-(1,1,1,2-tetrahydroxypropan-2-ylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethanesulfonamide
CID 91181901
[4-(Ethylamino)-2,3,3-trihydroxy-5-(hydroxymethyl)-1,1-dioxo-2,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide
CID 91425173

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(hydroxymethyl)-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide?
The IUPAC name of 1-[[5-(hydroxymethyl)-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide (CID 91328296) is 1-[[5-(hydroxymethyl)-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide.
What is the SMILES notation for 1-[[5-(hydroxymethyl)-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide?
The canonical SMILES for 1-[[5-(hydroxymethyl)-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide is C=C(SC1=C(CO)C(NC(O)(O)C(O)(O)O)CCS1(=O)=O)S(N)(=O)=O.
What is the InChIKey of 1-[[5-(hydroxymethyl)-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide?
The InChIKey is CHDJWTNWHSKEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O10S3/c1-5(25(11,21)22)23-8-6(4-13)7(2-3-24(8,19)20)12-9(14,15)10(16,17)18/h7,12-18H,1-4H2,(H2,11,21,22).
What are the key properties of 1-[[5-(hydroxymethyl)-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide?
1-[[5-(hydroxymethyl)-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide has a molecular weight of 422.46 g/mol, XLogP of -4.27, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(hydroxymethyl)-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide is sourced from PubChem (CID 91328296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).