2-(furan-2-yl)-2-oxoethanethioic S-acid

C6H4O3S — CID 171037460

IUPAC2-(furan-2-yl)-2-oxoethanethioic S-acid
SMILESO=C(S)C(=O)c1ccco1
InChIInChI=1S/C6H4O3S/c7-5(6(8)10)4-2-1-3-9-4/h1-3H,(H,8,10)
InChIKeyCVNYCWRNRFYOLA-UHFFFAOYSA-N
MW156.16 g/mol
LogP0.92
Rot. Bonds2

About 2-(furan-2-yl)-2-oxoethanethioic S-acid

2-(furan-2-yl)-2-oxoethanethioic S-acid (PubChem CID 171037460) has the molecular formula C6H4O3S and a molecular weight of 156.16 g/mol. Its IUPAC name is 2-(furan-2-yl)-2-oxoethanethioic S-acid.

Molecular Properties

Compound Name2-(furan-2-yl)-2-oxoethanethioic S-acid
PubChem CID171037460
Molecular FormulaC6H4O3S
Molecular Weight156.16 g/mol
Exact Mass155.99
IUPAC Name2-(furan-2-yl)-2-oxoethanethioic S-acid
SMILESO=C(S)C(=O)c1ccco1
InChIInChI=1S/C6H4O3S/c7-5(6(8)10)4-2-1-3-9-4/h1-3H,(H,8,10)
InChIKeyCVNYCWRNRFYOLA-UHFFFAOYSA-N
XLogP0.92
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.16
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

bis(furan-2-carbothioic S-acid);hydrochloride
CID 122655797
2-(furan-2-yl)-2-oxo-N-sulfanylacetamide
CID 134444220
(2E)-1,2-bis(furan-2-yl)-2-hydroxyiminoethanone
CID 6401304
furan-2-yl(phosphanyl)methanone
CID 151549332
zinc furan-2-carboxylic acid
CID 25022579
furan-2-carboxylic acid;gold
CID 174701575
furan-2-carboxylic acid;silver
CID 87285311
1,3-bis(furan-2-yl)-2-methylpropane-1,3-dione
CID 15262340
2-(furan-2-yl)-2-oxoacetamide;2-(furan-2-yl)-2-oxoacetic acid
CID 159366608
cesium furan-2-carboxylate
CID 140900702
sodium furan-2-carboxylate
CID 19205589
Se-(furan-2-carbonyl) furan-2-carboselenoate
CID 10967528

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-2-oxoethanethioic S-acid?
The IUPAC name of 2-(furan-2-yl)-2-oxoethanethioic S-acid (CID 171037460) is 2-(furan-2-yl)-2-oxoethanethioic S-acid.
What is the SMILES notation for 2-(furan-2-yl)-2-oxoethanethioic S-acid?
The canonical SMILES for 2-(furan-2-yl)-2-oxoethanethioic S-acid is O=C(S)C(=O)c1ccco1.
What is the InChIKey of 2-(furan-2-yl)-2-oxoethanethioic S-acid?
The InChIKey is CVNYCWRNRFYOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O3S/c7-5(6(8)10)4-2-1-3-9-4/h1-3H,(H,8,10).
What are the key properties of 2-(furan-2-yl)-2-oxoethanethioic S-acid?
2-(furan-2-yl)-2-oxoethanethioic S-acid has a molecular weight of 156.16 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-2-oxoethanethioic S-acid is sourced from PubChem (CID 171037460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).