2-[3,3-dihydroxy-6-methylsulfanyl-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,4-dihydrothiopyran-5-yl]-2-hydroxyethanesulfonamide

C10H20N2O12S3 — CID 91114441

IUPAC2-[3,3-dihydroxy-6-methylsulfanyl-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,4-dihydrothiopyran-5-yl]-2-hydroxyethanesulfonamide
SMILESCSC1=C(C(O)CS(N)(=O)=O)C(NC(O)(O)C(O)(O)O)C(O)(O)CS1(=O)=O
InChIInChI=1S/C10H20N2O12S3/c1-25-7-5(4(13)2-27(11,23)24)6(8(14,15)3-26(7,21)22)12-9(16,17)10(18,19)20/h4,6,12-20H,2-3H2,1H3,(H2,11,23,24)
InChIKeyURAAXIKQNTWSRL-UHFFFAOYSA-N
MW456.47 g/mol
LogP-6.45
Rot. Bonds7

About 2-[3,3-dihydroxy-6-methylsulfanyl-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,4-dihydrothiopyran-5-yl]-2-hydroxyethanesulfonamide

2-[3,3-dihydroxy-6-methylsulfanyl-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,4-dihydrothiopyran-5-yl]-2-hydroxyethanesulfonamide (PubChem CID 91114441) has the molecular formula C10H20N2O12S3 and a molecular weight of 456.47 g/mol. Its IUPAC name is 2-[3,3-dihydroxy-6-methylsulfanyl-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,4-dihydrothiopyran-5-yl]-2-hydroxyethanesulfonamide.

Molecular Properties

Compound Name2-[3,3-dihydroxy-6-methylsulfanyl-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,4-dihydrothiopyran-5-yl]-2-hydroxyethanesulfonamide
PubChem CID91114441
Molecular FormulaC10H20N2O12S3
Molecular Weight456.47 g/mol
Exact Mass456.02
IUPAC Name2-[3,3-dihydroxy-6-methylsulfanyl-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,4-dihydrothiopyran-5-yl]-2-hydroxyethanesulfonamide
SMILESCSC1=C(C(O)CS(N)(=O)=O)C(NC(O)(O)C(O)(O)O)C(O)(O)CS1(=O)=O
InChIInChI=1S/C10H20N2O12S3/c1-25-7-5(4(13)2-27(11,23)24)6(8(14,15)3-26(7,21)22)12-9(16,17)10(18,19)20/h4,6,12-20H,2-3H2,1H3,(H2,11,23,24)
InChIKeyURAAXIKQNTWSRL-UHFFFAOYSA-N
XLogP-6.45
TPSA268.17 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500456.47
LogP ≤ 5-6.45
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[3,3-dihydroxy-6-methylsulfanyl-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,4-dihydrothiopyran-5-yl]-2-hydroxyethanesulfonamide with MolForge

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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-[[4-(1,1-dihydroxyethylamino)-5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide
CID 91050293
1-[[5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide
CID 91081882
2,5-Dihydroxy-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,3,4,5,6,7-hexahydrothiopyrano[2,3-b]thiopyran-6-sulfonamide
CID 91141334
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
1-[[5-(hydroxymethyl)-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
CID 91328296
[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 2-[3,3-dihydroxy-6-methylsulfanyl-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,4-dihydrothiopyran-5-yl]-2-hydroxyethanesulfonamide?
The IUPAC name of 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) is 2-[3,3-dihydroxy-6-methylsulfanyl-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,4-dihydrothiopyran-5-yl]-2-hydroxyethanesulfonamide.
What is the SMILES notation for 2-[3,3-dihydroxy-6-methylsulfanyl-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,4-dihydrothiopyran-5-yl]-2-hydroxyethanesulfonamide?
The canonical SMILES for 2-[3,3-dihydroxy-6-methylsulfanyl-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,4-dihydrothiopyran-5-yl]-2-hydroxyethanesulfonamide is CSC1=C(C(O)CS(N)(=O)=O)C(NC(O)(O)C(O)(O)O)C(O)(O)CS1(=O)=O.
What is the InChIKey of 2-[3,3-dihydroxy-6-methylsulfanyl-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,4-dihydrothiopyran-5-yl]-2-hydroxyethanesulfonamide?
The InChIKey is URAAXIKQNTWSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O12S3/c1-25-7-5(4(13)2-27(11,23)24)6(8(14,15)3-26(7,21)22)12-9(16,17)10(18,19)20/h4,6,12-20H,2-3H2,1H3,(H2,11,23,24).
What are the key properties of 2-[3,3-dihydroxy-6-methylsulfanyl-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,4-dihydrothiopyran-5-yl]-2-hydroxyethanesulfonamide?
2-[3,3-dihydroxy-6-methylsulfanyl-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,4-dihydrothiopyran-5-yl]-2-hydroxyethanesulfonamide has a molecular weight of 456.47 g/mol, XLogP of -6.45, 7 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dihydroxy-6-methylsulfanyl-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,4-dihydrothiopyran-5-yl]-2-hydroxyethanesulfonamide is sourced from PubChem (CID 91114441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).