azanium 2,2-dihydroxy-3-sulfanylpropanoate

C3H9NO4S — CID 141105354

IUPACazanium 2,2-dihydroxy-3-sulfanylpropanoate
SMILESO=C([O-])C(O)(O)CS.[NH4+]
InChIInChI=1S/C3H6O4S.H3N/c4-2(5)3(6,7)1-8;/h6-8H,1H2,(H,4,5);1H3
InChIKeyMFDYDEHMCAHMGB-UHFFFAOYSA-N
MW155.17 g/mol
LogP-2.28
Rot. Bonds2

About azanium 2,2-dihydroxy-3-sulfanylpropanoate

azanium 2,2-dihydroxy-3-sulfanylpropanoate (PubChem CID 141105354) has the molecular formula C3H9NO4S and a molecular weight of 155.17 g/mol. Its IUPAC name is azanium 2,2-dihydroxy-3-sulfanylpropanoate.

Molecular Properties

Compound Nameazanium 2,2-dihydroxy-3-sulfanylpropanoate
PubChem CID141105354
Molecular FormulaC3H9NO4S
Molecular Weight155.17 g/mol
Exact Mass155.03
IUPAC Nameazanium 2,2-dihydroxy-3-sulfanylpropanoate
SMILESO=C([O-])C(O)(O)CS.[NH4+]
InChIInChI=1S/C3H6O4S.H3N/c4-2(5)3(6,7)1-8;/h6-8H,1H2,(H,4,5);1H3
InChIKeyMFDYDEHMCAHMGB-UHFFFAOYSA-N
XLogP-2.28
TPSA117.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.17
LogP ≤ 5-2.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azanium 2,2-dihydroxy-3-sulfanylpropanoate?
The IUPAC name of azanium 2,2-dihydroxy-3-sulfanylpropanoate (CID 141105354) is azanium 2,2-dihydroxy-3-sulfanylpropanoate.
What is the SMILES notation for azanium 2,2-dihydroxy-3-sulfanylpropanoate?
The canonical SMILES for azanium 2,2-dihydroxy-3-sulfanylpropanoate is O=C([O-])C(O)(O)CS.[NH4+].
What is the InChIKey of azanium 2,2-dihydroxy-3-sulfanylpropanoate?
The InChIKey is MFDYDEHMCAHMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O4S.H3N/c4-2(5)3(6,7)1-8;/h6-8H,1H2,(H,4,5);1H3.
What are the key properties of azanium 2,2-dihydroxy-3-sulfanylpropanoate?
azanium 2,2-dihydroxy-3-sulfanylpropanoate has a molecular weight of 155.17 g/mol, XLogP of -2.28, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2,2-dihydroxy-3-sulfanylpropanoate is sourced from PubChem (CID 141105354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).