2-dithiocarboxyoxyacetic acid

C3H4O3S2 — CID 13360790

IUPAC2-dithiocarboxyoxyacetic acid
SMILESO=C(O)COC(=S)S
InChIInChI=1S/C3H4O3S2/c4-2(5)1-6-3(7)8/h1H2,(H,4,5)(H,7,8)
InChIKeyRBOWVQWHJZWNOP-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.30
Rot. Bonds2

About 2-dithiocarboxyoxyacetic acid

2-dithiocarboxyoxyacetic acid (PubChem CID 13360790) has the molecular formula C3H4O3S2 and a molecular weight of 152.20 g/mol. Its IUPAC name is 2-dithiocarboxyoxyacetic acid.

Molecular Properties

Compound Name2-dithiocarboxyoxyacetic acid
PubChem CID13360790
Molecular FormulaC3H4O3S2
Molecular Weight152.20 g/mol
Exact Mass151.96
IUPAC Name2-dithiocarboxyoxyacetic acid
SMILESO=C(O)COC(=S)S
InChIInChI=1S/C3H4O3S2/c4-2(5)1-6-3(7)8/h1H2,(H,4,5)(H,7,8)
InChIKeyRBOWVQWHJZWNOP-UHFFFAOYSA-N
XLogP0.30
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dithiocarboxyoxyacetic acid?
The IUPAC name of 2-dithiocarboxyoxyacetic acid (CID 13360790) is 2-dithiocarboxyoxyacetic acid.
What is the SMILES notation for 2-dithiocarboxyoxyacetic acid?
The canonical SMILES for 2-dithiocarboxyoxyacetic acid is O=C(O)COC(=S)S.
What is the InChIKey of 2-dithiocarboxyoxyacetic acid?
The InChIKey is RBOWVQWHJZWNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O3S2/c4-2(5)1-6-3(7)8/h1H2,(H,4,5)(H,7,8).
What are the key properties of 2-dithiocarboxyoxyacetic acid?
2-dithiocarboxyoxyacetic acid has a molecular weight of 152.20 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dithiocarboxyoxyacetic acid is sourced from PubChem (CID 13360790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).