2-methanethioyloxyacetic acid

C3H4O3S — CID 87981282

IUPAC2-methanethioyloxyacetic acid
SMILESO=C(O)COC=S
InChIInChI=1S/C3H4O3S/c4-3(5)1-6-2-7/h2H,1H2,(H,4,5)
InChIKeyIXWCUGLQZDLNLI-UHFFFAOYSA-N
MW120.13 g/mol
LogP0.04
Rot. Bonds3

About 2-methanethioyloxyacetic acid

2-methanethioyloxyacetic acid (PubChem CID 87981282) has the molecular formula C3H4O3S and a molecular weight of 120.13 g/mol. Its IUPAC name is 2-methanethioyloxyacetic acid.

Molecular Properties

Compound Name2-methanethioyloxyacetic acid
PubChem CID87981282
Molecular FormulaC3H4O3S
Molecular Weight120.13 g/mol
Exact Mass119.99
IUPAC Name2-methanethioyloxyacetic acid
SMILESO=C(O)COC=S
InChIInChI=1S/C3H4O3S/c4-3(5)1-6-2-7/h2H,1H2,(H,4,5)
InChIKeyIXWCUGLQZDLNLI-UHFFFAOYSA-N
XLogP0.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.13
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methanethioyloxyacetic acid?
The IUPAC name of 2-methanethioyloxyacetic acid (CID 87981282) is 2-methanethioyloxyacetic acid.
What is the SMILES notation for 2-methanethioyloxyacetic acid?
The canonical SMILES for 2-methanethioyloxyacetic acid is O=C(O)COC=S.
What is the InChIKey of 2-methanethioyloxyacetic acid?
The InChIKey is IXWCUGLQZDLNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O3S/c4-3(5)1-6-2-7/h2H,1H2,(H,4,5).
What are the key properties of 2-methanethioyloxyacetic acid?
2-methanethioyloxyacetic acid has a molecular weight of 120.13 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanethioyloxyacetic acid is sourced from PubChem (CID 87981282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).