2-sulfanylethylazanium;2,3,4-trihydroxy-4-oxobutanoate

C6H13NO6S — CID 90470742

IUPAC2-sulfanylethylazanium;2,3,4-trihydroxy-4-oxobutanoate
SMILESO=C([O-])C(O)C(O)C(=O)O.[NH3+]CCS
InChIInChI=1S/C4H6O6.C2H7NS/c5-1(3(7)8)2(6)4(9)10;3-1-2-4/h1-2,5-6H,(H,7,8)(H,9,10);4H,1-3H2
InChIKeyNSKJTUFFDRENDM-UHFFFAOYSA-N
MW227.24 g/mol
LogP-4.30
Rot. Bonds4

About 2-sulfanylethylazanium;2,3,4-trihydroxy-4-oxobutanoate

2-sulfanylethylazanium;2,3,4-trihydroxy-4-oxobutanoate (PubChem CID 90470742) has the molecular formula C6H13NO6S and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-sulfanylethylazanium;2,3,4-trihydroxy-4-oxobutanoate.

Molecular Properties

Compound Name2-sulfanylethylazanium;2,3,4-trihydroxy-4-oxobutanoate
PubChem CID90470742
Molecular FormulaC6H13NO6S
Molecular Weight227.24 g/mol
Exact Mass227.05
IUPAC Name2-sulfanylethylazanium;2,3,4-trihydroxy-4-oxobutanoate
SMILESO=C([O-])C(O)C(O)C(=O)O.[NH3+]CCS
InChIInChI=1S/C4H6O6.C2H7NS/c5-1(3(7)8)2(6)4(9)10;3-1-2-4/h1-2,5-6H,(H,7,8)(H,9,10);4H,1-3H2
InChIKeyNSKJTUFFDRENDM-UHFFFAOYSA-N
XLogP-4.30
TPSA145.53 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 5-4.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylethylazanium;2,3,4-trihydroxy-4-oxobutanoate?
The IUPAC name of 2-sulfanylethylazanium;2,3,4-trihydroxy-4-oxobutanoate (CID 90470742) is 2-sulfanylethylazanium;2,3,4-trihydroxy-4-oxobutanoate.
What is the SMILES notation for 2-sulfanylethylazanium;2,3,4-trihydroxy-4-oxobutanoate?
The canonical SMILES for 2-sulfanylethylazanium;2,3,4-trihydroxy-4-oxobutanoate is O=C([O-])C(O)C(O)C(=O)O.[NH3+]CCS.
What is the InChIKey of 2-sulfanylethylazanium;2,3,4-trihydroxy-4-oxobutanoate?
The InChIKey is NSKJTUFFDRENDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O6.C2H7NS/c5-1(3(7)8)2(6)4(9)10;3-1-2-4/h1-2,5-6H,(H,7,8)(H,9,10);4H,1-3H2.
What are the key properties of 2-sulfanylethylazanium;2,3,4-trihydroxy-4-oxobutanoate?
2-sulfanylethylazanium;2,3,4-trihydroxy-4-oxobutanoate has a molecular weight of 227.24 g/mol, XLogP of -4.30, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylethylazanium;2,3,4-trihydroxy-4-oxobutanoate is sourced from PubChem (CID 90470742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).