carboxyoxymethanedithioic acid

C2H2O3S2 — CID 172822398

IUPACcarboxyoxymethanedithioic acid
SMILESO=C(O)OC(=S)S
InChIInChI=1S/C2H2O3S2/c3-1(4)5-2(6)7/h(H,3,4)(H,6,7)
InChIKeyUKALVDYPIBQPIX-UHFFFAOYSA-N
MW138.17 g/mol
LogP0.90
Rot. Bonds

About carboxyoxymethanedithioic acid

carboxyoxymethanedithioic acid (PubChem CID 172822398) has the molecular formula C2H2O3S2 and a molecular weight of 138.17 g/mol. Its IUPAC name is carboxyoxymethanedithioic acid.

Molecular Properties

Compound Namecarboxyoxymethanedithioic acid
PubChem CID172822398
Molecular FormulaC2H2O3S2
Molecular Weight138.17 g/mol
Exact Mass137.94
IUPAC Namecarboxyoxymethanedithioic acid
SMILESO=C(O)OC(=S)S
InChIInChI=1S/C2H2O3S2/c3-1(4)5-2(6)7/h(H,3,4)(H,6,7)
InChIKeyUKALVDYPIBQPIX-UHFFFAOYSA-N
XLogP0.90
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.90
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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Related Compounds

carbonochloridoyloxymethanedithioic acid
CID 88731419
carboxy hydrogen carbonate;hydrochloride
CID 141485807
dicalcium;carboxy hydrogen carbonate;hydride
CID 174530537
dicarboxy carbonate
CID 18671322
dicarboxy carbonate;manganese
CID 174775106
carbonothioic O,S-acid
CID 173160462
carboxy hydrogen carbonate;dichloromethane
CID 88783649
dicalcium;dicarboxy oxalate;hydride
CID 173334486
azane;dicarboxy carbonate;zinc
CID 174882061
butoxymethanedithioic acid;propanoic acid
CID 174237104
disodium;carboxy propanoate;hydride
CID 174329569
magnesium;bis(barium(2+));dicarboxy carbonate;hydride
CID 174349687

Frequently Asked Questions

What is the IUPAC name of carboxyoxymethanedithioic acid?
The IUPAC name of carboxyoxymethanedithioic acid (CID 172822398) is carboxyoxymethanedithioic acid.
What is the SMILES notation for carboxyoxymethanedithioic acid?
The canonical SMILES for carboxyoxymethanedithioic acid is O=C(O)OC(=S)S.
What is the InChIKey of carboxyoxymethanedithioic acid?
The InChIKey is UKALVDYPIBQPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2O3S2/c3-1(4)5-2(6)7/h(H,3,4)(H,6,7).
What are the key properties of carboxyoxymethanedithioic acid?
carboxyoxymethanedithioic acid has a molecular weight of 138.17 g/mol, XLogP of 0.90, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxyoxymethanedithioic acid is sourced from PubChem (CID 172822398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).