2-hydroxysulfanylpropanoic acid

C3H6O3S — CID 54462363

IUPAC2-hydroxysulfanylpropanoic acid
SMILESCC(SO)C(=O)O
InChIInChI=1S/C3H6O3S/c1-2(7-6)3(4)5/h2,6H,1H3,(H,4,5)
InChIKeyXCMKGBZUSMMCRM-UHFFFAOYSA-N
MW122.14 g/mol
LogP0.67
Rot. Bonds2

About 2-hydroxysulfanylpropanoic acid

2-hydroxysulfanylpropanoic acid (PubChem CID 54462363) has the molecular formula C3H6O3S and a molecular weight of 122.14 g/mol. Its IUPAC name is 2-hydroxysulfanylpropanoic acid.

Molecular Properties

Compound Name2-hydroxysulfanylpropanoic acid
PubChem CID54462363
Molecular FormulaC3H6O3S
Molecular Weight122.14 g/mol
Exact Mass122.00
IUPAC Name2-hydroxysulfanylpropanoic acid
SMILESCC(SO)C(=O)O
InChIInChI=1S/C3H6O3S/c1-2(7-6)3(4)5/h2,6H,1H3,(H,4,5)
InChIKeyXCMKGBZUSMMCRM-UHFFFAOYSA-N
XLogP0.67
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.14
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxysulfanylpropanoic acid?
The IUPAC name of 2-hydroxysulfanylpropanoic acid (CID 54462363) is 2-hydroxysulfanylpropanoic acid.
What is the SMILES notation for 2-hydroxysulfanylpropanoic acid?
The canonical SMILES for 2-hydroxysulfanylpropanoic acid is CC(SO)C(=O)O.
What is the InChIKey of 2-hydroxysulfanylpropanoic acid?
The InChIKey is XCMKGBZUSMMCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O3S/c1-2(7-6)3(4)5/h2,6H,1H3,(H,4,5).
What are the key properties of 2-hydroxysulfanylpropanoic acid?
2-hydroxysulfanylpropanoic acid has a molecular weight of 122.14 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxysulfanylpropanoic acid is sourced from PubChem (CID 54462363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).