2-oxo-2-sulfanylacetic acid;2-sulfanylacetic acid

C4H6O5S2 — CID 87248159

IUPAC2-oxo-2-sulfanylacetic acid;2-sulfanylacetic acid
SMILESO=C(O)C(=O)S.O=C(O)CS
InChIInChI=1S/C2H2O3S.C2H4O2S/c3-1(4)2(5)6;3-2(4)1-5/h(H,3,4)(H,5,6);5H,1H2,(H,3,4)
InChIKeyCUNVYFMPMVREAV-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.47
Rot. Bonds2

About 2-oxo-2-sulfanylacetic acid;2-sulfanylacetic acid

2-oxo-2-sulfanylacetic acid;2-sulfanylacetic acid (PubChem CID 87248159) has the molecular formula C4H6O5S2 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-oxo-2-sulfanylacetic acid;2-sulfanylacetic acid.

Molecular Properties

Compound Name2-oxo-2-sulfanylacetic acid;2-sulfanylacetic acid
PubChem CID87248159
Molecular FormulaC4H6O5S2
Molecular Weight198.22 g/mol
Exact Mass197.97
IUPAC Name2-oxo-2-sulfanylacetic acid;2-sulfanylacetic acid
SMILESO=C(O)C(=O)S.O=C(O)CS
InChIInChI=1S/C2H2O3S.C2H4O2S/c3-1(4)2(5)6;3-2(4)1-5/h(H,3,4)(H,5,6);5H,1H2,(H,3,4)
InChIKeyCUNVYFMPMVREAV-UHFFFAOYSA-N
XLogP-0.47
TPSA91.67 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cobalt;2-sulfanylacetic acid
CID 88801503
CID 57473469
CID 57473469
manganese;2-sulfanylacetic acid
CID 175094975
2-sulfanylacetic acid;hydrochloride
CID 87316601
ethane-1,2-dithiol;bis(2-sulfanylacetic acid)
CID 19352306
strontium;hydride;2-sulfanylacetic acid
CID 173001383
ethane-1,2-diamine;2-sulfanylacetic acid
CID 161137950
ethane-1,2-diol;bis(2-sulfanylacetic acid);hydrate
CID 175262329
2-sulfanylacetic acid;sulfurous acid
CID 163597017
2-chloroacetic acid;2-sulfanylacetic acid
CID 141375176
1,3-dihydroxypropan-2-one;bis(2-sulfanylacetic acid)
CID 88802606
2-sulfanylacetic acid;1-sulfanylethanol
CID 87683546

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-sulfanylacetic acid;2-sulfanylacetic acid?
The IUPAC name of 2-oxo-2-sulfanylacetic acid;2-sulfanylacetic acid (CID 87248159) is 2-oxo-2-sulfanylacetic acid;2-sulfanylacetic acid.
What is the SMILES notation for 2-oxo-2-sulfanylacetic acid;2-sulfanylacetic acid?
The canonical SMILES for 2-oxo-2-sulfanylacetic acid;2-sulfanylacetic acid is O=C(O)C(=O)S.O=C(O)CS.
What is the InChIKey of 2-oxo-2-sulfanylacetic acid;2-sulfanylacetic acid?
The InChIKey is CUNVYFMPMVREAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2O3S.C2H4O2S/c3-1(4)2(5)6;3-2(4)1-5/h(H,3,4)(H,5,6);5H,1H2,(H,3,4).
What are the key properties of 2-oxo-2-sulfanylacetic acid;2-sulfanylacetic acid?
2-oxo-2-sulfanylacetic acid;2-sulfanylacetic acid has a molecular weight of 198.22 g/mol, XLogP of -0.47, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-sulfanylacetic acid;2-sulfanylacetic acid is sourced from PubChem (CID 87248159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).