azanium 2-hydroxy-2-sulfanylpropanoate

C3H9NO3S — CID 141036862

IUPACazanium 2-hydroxy-2-sulfanylpropanoate
SMILESCC(O)(S)C(=O)[O-].[NH4+]
InChIInChI=1S/C3H6O3S.H3N/c1-3(6,7)2(4)5;/h6-7H,1H3,(H,4,5);1H3
InChIKeyRLZLVFRNIUJXBQ-UHFFFAOYSA-N
MW139.18 g/mol
LogP-1.25
Rot. Bonds1

About azanium 2-hydroxy-2-sulfanylpropanoate

azanium 2-hydroxy-2-sulfanylpropanoate (PubChem CID 141036862) has the molecular formula C3H9NO3S and a molecular weight of 139.18 g/mol. Its IUPAC name is azanium 2-hydroxy-2-sulfanylpropanoate.

Molecular Properties

Compound Nameazanium 2-hydroxy-2-sulfanylpropanoate
PubChem CID141036862
Molecular FormulaC3H9NO3S
Molecular Weight139.18 g/mol
Exact Mass139.03
IUPAC Nameazanium 2-hydroxy-2-sulfanylpropanoate
SMILESCC(O)(S)C(=O)[O-].[NH4+]
InChIInChI=1S/C3H6O3S.H3N/c1-3(6,7)2(4)5;/h6-7H,1H3,(H,4,5);1H3
InChIKeyRLZLVFRNIUJXBQ-UHFFFAOYSA-N
XLogP-1.25
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

(2R)-2-hydroxy-2-sulfanylpropanoic acid
CID 16058642
a-Thiomilchsaure
CID 3023761
Lithium 2-mercaptolactate
CID 23662624
(2S)-2-hydroxy-2-sulfanylpropanoic acid
CID 87790888
Azanium 2,2-dihydroxy-3-sulfanylpropanoate
CID 141105354
Silyl 2-hydroxy-2-sulfanylpropanoate
CID 173285559
2-Hydroxy-2-sulfanylpropanoic acid;sulfane
CID 174375399

Frequently Asked Questions

What is the IUPAC name of azanium 2-hydroxy-2-sulfanylpropanoate?
The IUPAC name of azanium 2-hydroxy-2-sulfanylpropanoate (CID 141036862) is azanium 2-hydroxy-2-sulfanylpropanoate.
What is the SMILES notation for azanium 2-hydroxy-2-sulfanylpropanoate?
The canonical SMILES for azanium 2-hydroxy-2-sulfanylpropanoate is CC(O)(S)C(=O)[O-].[NH4+].
What is the InChIKey of azanium 2-hydroxy-2-sulfanylpropanoate?
The InChIKey is RLZLVFRNIUJXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O3S.H3N/c1-3(6,7)2(4)5;/h6-7H,1H3,(H,4,5);1H3.
What are the key properties of azanium 2-hydroxy-2-sulfanylpropanoate?
azanium 2-hydroxy-2-sulfanylpropanoate has a molecular weight of 139.18 g/mol, XLogP of -1.25, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-hydroxy-2-sulfanylpropanoate is sourced from PubChem (CID 141036862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).