[4-(ethylamino)-2,3,3-trihydroxy-5-(hydroxymethyl)-1,1-dioxo-2,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide

C9H18N2O8S3 — CID 91425173

IUPAC[4-(ethylamino)-2,3,3-trihydroxy-5-(hydroxymethyl)-1,1-dioxo-2,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide
SMILESCCNC1C(CO)=C(SCS(N)(=O)=O)S(=O)(=O)C(O)C1(O)O
InChIInChI=1S/C9H18N2O8S3/c1-2-11-6-5(3-12)7(20-4-21(10,16)17)22(18,19)8(13)9(6,14)15/h6,8,11-15H,2-4H2,1H3,(H2,10,16,17)
InChIKeyPZHDHYMPSLJYDQ-UHFFFAOYSA-N
MW378.45 g/mol
LogP-3.42
Rot. Bonds6

About [4-(ethylamino)-2,3,3-trihydroxy-5-(hydroxymethyl)-1,1-dioxo-2,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide

[4-(ethylamino)-2,3,3-trihydroxy-5-(hydroxymethyl)-1,1-dioxo-2,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide (PubChem CID 91425173) has the molecular formula C9H18N2O8S3 and a molecular weight of 378.45 g/mol. Its IUPAC name is [4-(ethylamino)-2,3,3-trihydroxy-5-(hydroxymethyl)-1,1-dioxo-2,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide.

Molecular Properties

Compound Name[4-(ethylamino)-2,3,3-trihydroxy-5-(hydroxymethyl)-1,1-dioxo-2,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide
PubChem CID91425173
Molecular FormulaC9H18N2O8S3
Molecular Weight378.45 g/mol
Exact Mass378.02
IUPAC Name[4-(ethylamino)-2,3,3-trihydroxy-5-(hydroxymethyl)-1,1-dioxo-2,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide
SMILESCCNC1C(CO)=C(SCS(N)(=O)=O)S(=O)(=O)C(O)C1(O)O
InChIInChI=1S/C9H18N2O8S3/c1-2-11-6-5(3-12)7(20-4-21(10,16)17)22(18,19)8(13)9(6,14)15/h6,8,11-15H,2-4H2,1H3,(H2,10,16,17)
InChIKeyPZHDHYMPSLJYDQ-UHFFFAOYSA-N
XLogP-3.42
TPSA187.25 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 5-3.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
1-[[5-(hydroxymethyl)-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
CID 91328296

Frequently Asked Questions

What is the IUPAC name of [4-(ethylamino)-2,3,3-trihydroxy-5-(hydroxymethyl)-1,1-dioxo-2,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide?
The IUPAC name of [4-(ethylamino)-2,3,3-trihydroxy-5-(hydroxymethyl)-1,1-dioxo-2,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide (CID 91425173) is [4-(ethylamino)-2,3,3-trihydroxy-5-(hydroxymethyl)-1,1-dioxo-2,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide.
What is the SMILES notation for [4-(ethylamino)-2,3,3-trihydroxy-5-(hydroxymethyl)-1,1-dioxo-2,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide?
The canonical SMILES for [4-(ethylamino)-2,3,3-trihydroxy-5-(hydroxymethyl)-1,1-dioxo-2,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide is CCNC1C(CO)=C(SCS(N)(=O)=O)S(=O)(=O)C(O)C1(O)O.
What is the InChIKey of [4-(ethylamino)-2,3,3-trihydroxy-5-(hydroxymethyl)-1,1-dioxo-2,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide?
The InChIKey is PZHDHYMPSLJYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O8S3/c1-2-11-6-5(3-12)7(20-4-21(10,16)17)22(18,19)8(13)9(6,14)15/h6,8,11-15H,2-4H2,1H3,(H2,10,16,17).
What are the key properties of [4-(ethylamino)-2,3,3-trihydroxy-5-(hydroxymethyl)-1,1-dioxo-2,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide?
[4-(ethylamino)-2,3,3-trihydroxy-5-(hydroxymethyl)-1,1-dioxo-2,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide has a molecular weight of 378.45 g/mol, XLogP of -3.42, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylamino)-2,3,3-trihydroxy-5-(hydroxymethyl)-1,1-dioxo-2,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide is sourced from PubChem (CID 91425173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).