azanium 4-hydroxy-2-sulfanylbutanoate

C4H11NO3S — CID 139931413

IUPACazanium 4-hydroxy-2-sulfanylbutanoate
SMILESO=C([O-])C(S)CCO.[NH4+]
InChIInChI=1S/C4H8O3S.H3N/c5-2-1-3(8)4(6)7;/h3,5,8H,1-2H2,(H,6,7);1H3
InChIKeyWLWPBYVKFVFXSJ-UHFFFAOYSA-N
MW153.20 g/mol
LogP-1.21
Rot. Bonds3

About azanium 4-hydroxy-2-sulfanylbutanoate

azanium 4-hydroxy-2-sulfanylbutanoate (PubChem CID 139931413) has the molecular formula C4H11NO3S and a molecular weight of 153.20 g/mol. Its IUPAC name is azanium 4-hydroxy-2-sulfanylbutanoate.

Molecular Properties

Compound Nameazanium 4-hydroxy-2-sulfanylbutanoate
PubChem CID139931413
Molecular FormulaC4H11NO3S
Molecular Weight153.20 g/mol
Exact Mass153.05
IUPAC Nameazanium 4-hydroxy-2-sulfanylbutanoate
SMILESO=C([O-])C(S)CCO.[NH4+]
InChIInChI=1S/C4H8O3S.H3N/c5-2-1-3(8)4(6)7;/h3,5,8H,1-2H2,(H,6,7);1H3
InChIKeyWLWPBYVKFVFXSJ-UHFFFAOYSA-N
XLogP-1.21
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 5-1.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

antimony(5+);pentakis(2-sulfanylhexanoate)
CID 173438016
2-sulfanylheptanoate
CID 22594709
2,8-bis(sulfanyl)octanoate
CID 23298468
sodium 4-hydroxy-2-methylbutanoate
CID 23695196
CID 160996174
CID 160996174
bis(antimony(3+));tris(2-sulfanylbutanedioate)
CID 159340328
dimethyltin(2+);bis(8-methyl-2-sulfanylnonanoate)
CID 22483602
(2R)-2-sulfanylpropanoate
CID 7057984
methane;2-sulfanylpropanoate
CID 158507448
antimony(3+);tris(2-sulfanylpropanoate)
CID 23452047
azanium 2-(2-hydroxyethyl)-10,10-dimethylundecanoate
CID 155776897
(2S,3R)-2,3-bis(sulfanyl)butanedioate
CID 11865476

Frequently Asked Questions

What is the IUPAC name of azanium 4-hydroxy-2-sulfanylbutanoate?
The IUPAC name of azanium 4-hydroxy-2-sulfanylbutanoate (CID 139931413) is azanium 4-hydroxy-2-sulfanylbutanoate.
What is the SMILES notation for azanium 4-hydroxy-2-sulfanylbutanoate?
The canonical SMILES for azanium 4-hydroxy-2-sulfanylbutanoate is O=C([O-])C(S)CCO.[NH4+].
What is the InChIKey of azanium 4-hydroxy-2-sulfanylbutanoate?
The InChIKey is WLWPBYVKFVFXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3S.H3N/c5-2-1-3(8)4(6)7;/h3,5,8H,1-2H2,(H,6,7);1H3.
What are the key properties of azanium 4-hydroxy-2-sulfanylbutanoate?
azanium 4-hydroxy-2-sulfanylbutanoate has a molecular weight of 153.20 g/mol, XLogP of -1.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 4-hydroxy-2-sulfanylbutanoate is sourced from PubChem (CID 139931413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).