3-(1,1,2,2,2-pentahydroxyethylamino)-3-(2-sulfamoyl-2,3-dihydrothiophen-4-yl)propane-1-sulfinic acid

C9H18N2O9S3 — CID 90831178

IUPAC3-(1,1,2,2,2-pentahydroxyethylamino)-3-(2-sulfamoyl-2,3-dihydrothiophen-4-yl)propane-1-sulfinic acid
SMILESNS(=O)(=O)C1CC(C(CCS(=O)O)NC(O)(O)C(O)(O)O)=CS1
InChIInChI=1S/C9H18N2O9S3/c10-23(19,20)7-3-5(4-21-7)6(1-2-22(17)18)11-8(12,13)9(14,15)16/h4,6-7,11-16H,1-3H2,(H,17,18)(H2,10,19,20)
InChIKeyGQLFTOLXUJWYLQ-UHFFFAOYSA-N
MW394.45 g/mol
LogP-3.54
Rot. Bonds8

About 3-(1,1,2,2,2-pentahydroxyethylamino)-3-(2-sulfamoyl-2,3-dihydrothiophen-4-yl)propane-1-sulfinic acid

3-(1,1,2,2,2-pentahydroxyethylamino)-3-(2-sulfamoyl-2,3-dihydrothiophen-4-yl)propane-1-sulfinic acid (PubChem CID 90831178) has the molecular formula C9H18N2O9S3 and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-(1,1,2,2,2-pentahydroxyethylamino)-3-(2-sulfamoyl-2,3-dihydrothiophen-4-yl)propane-1-sulfinic acid.

Molecular Properties

Compound Name3-(1,1,2,2,2-pentahydroxyethylamino)-3-(2-sulfamoyl-2,3-dihydrothiophen-4-yl)propane-1-sulfinic acid
PubChem CID90831178
Molecular FormulaC9H18N2O9S3
Molecular Weight394.45 g/mol
Exact Mass394.02
IUPAC Name3-(1,1,2,2,2-pentahydroxyethylamino)-3-(2-sulfamoyl-2,3-dihydrothiophen-4-yl)propane-1-sulfinic acid
SMILESNS(=O)(=O)C1CC(C(CCS(=O)O)NC(O)(O)C(O)(O)O)=CS1
InChIInChI=1S/C9H18N2O9S3/c10-23(19,20)7-3-5(4-21-7)6(1-2-22(17)18)11-8(12,13)9(14,15)16/h4,6-7,11-16H,1-3H2,(H,17,18)(H2,10,19,20)
InChIKeyGQLFTOLXUJWYLQ-UHFFFAOYSA-N
XLogP-3.54
TPSA210.64 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.45
LogP ≤ 5-3.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

7,7-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4,5,6-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 90951011
1-[[4-(1,1-dihydroxyethylamino)-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
CID 91131851
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 3-(1,1,2,2,2-pentahydroxyethylamino)-3-(2-sulfamoyl-2,3-dihydrothiophen-4-yl)propane-1-sulfinic acid?
The IUPAC name of 3-(1,1,2,2,2-pentahydroxyethylamino)-3-(2-sulfamoyl-2,3-dihydrothiophen-4-yl)propane-1-sulfinic acid (CID 90831178) is 3-(1,1,2,2,2-pentahydroxyethylamino)-3-(2-sulfamoyl-2,3-dihydrothiophen-4-yl)propane-1-sulfinic acid.
What is the SMILES notation for 3-(1,1,2,2,2-pentahydroxyethylamino)-3-(2-sulfamoyl-2,3-dihydrothiophen-4-yl)propane-1-sulfinic acid?
The canonical SMILES for 3-(1,1,2,2,2-pentahydroxyethylamino)-3-(2-sulfamoyl-2,3-dihydrothiophen-4-yl)propane-1-sulfinic acid is NS(=O)(=O)C1CC(C(CCS(=O)O)NC(O)(O)C(O)(O)O)=CS1.
What is the InChIKey of 3-(1,1,2,2,2-pentahydroxyethylamino)-3-(2-sulfamoyl-2,3-dihydrothiophen-4-yl)propane-1-sulfinic acid?
The InChIKey is GQLFTOLXUJWYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O9S3/c10-23(19,20)7-3-5(4-21-7)6(1-2-22(17)18)11-8(12,13)9(14,15)16/h4,6-7,11-16H,1-3H2,(H,17,18)(H2,10,19,20).
What are the key properties of 3-(1,1,2,2,2-pentahydroxyethylamino)-3-(2-sulfamoyl-2,3-dihydrothiophen-4-yl)propane-1-sulfinic acid?
3-(1,1,2,2,2-pentahydroxyethylamino)-3-(2-sulfamoyl-2,3-dihydrothiophen-4-yl)propane-1-sulfinic acid has a molecular weight of 394.45 g/mol, XLogP of -3.54, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,2-pentahydroxyethylamino)-3-(2-sulfamoyl-2,3-dihydrothiophen-4-yl)propane-1-sulfinic acid is sourced from PubChem (CID 90831178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).