2-(disulfanyl)-2-oxoethanethioic S-acid

C2H2O2S3 — CID 174358566

IUPAC2-(disulfanyl)-2-oxoethanethioic S-acid
SMILESO=C(S)C(=O)SS
InChIInChI=1S/C2H2O2S3/c3-1(5)2(4)7-6/h6H,(H,3,5)
InChIKeyNOHJWERKIJCRLF-UHFFFAOYSA-N
MW154.24 g/mol
LogP0.55
Rot. Bonds1

About 2-(disulfanyl)-2-oxoethanethioic S-acid

2-(disulfanyl)-2-oxoethanethioic S-acid (PubChem CID 174358566) has the molecular formula C2H2O2S3 and a molecular weight of 154.24 g/mol. Its IUPAC name is 2-(disulfanyl)-2-oxoethanethioic S-acid.

Molecular Properties

Compound Name2-(disulfanyl)-2-oxoethanethioic S-acid
PubChem CID174358566
Molecular FormulaC2H2O2S3
Molecular Weight154.24 g/mol
Exact Mass153.92
IUPAC Name2-(disulfanyl)-2-oxoethanethioic S-acid
SMILESO=C(S)C(=O)SS
InChIInChI=1S/C2H2O2S3/c3-1(5)2(4)7-6/h6H,(H,3,5)
InChIKeyNOHJWERKIJCRLF-UHFFFAOYSA-N
XLogP0.55
TPSA34.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.24
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(disulfanyl)-2-oxoethanethioic S-acid?
The IUPAC name of 2-(disulfanyl)-2-oxoethanethioic S-acid (CID 174358566) is 2-(disulfanyl)-2-oxoethanethioic S-acid.
What is the SMILES notation for 2-(disulfanyl)-2-oxoethanethioic S-acid?
The canonical SMILES for 2-(disulfanyl)-2-oxoethanethioic S-acid is O=C(S)C(=O)SS.
What is the InChIKey of 2-(disulfanyl)-2-oxoethanethioic S-acid?
The InChIKey is NOHJWERKIJCRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2O2S3/c3-1(5)2(4)7-6/h6H,(H,3,5).
What are the key properties of 2-(disulfanyl)-2-oxoethanethioic S-acid?
2-(disulfanyl)-2-oxoethanethioic S-acid has a molecular weight of 154.24 g/mol, XLogP of 0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(disulfanyl)-2-oxoethanethioic S-acid is sourced from PubChem (CID 174358566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).