furan-2-carbothioic S-acid

C5H4O2S — CID 11480451

IUPACfuran-2-carbothioic S-acid
SMILESO=C(S)c1ccco1
InChIInChI=1S/C5H4O2S/c6-5(8)4-2-1-3-7-4/h1-3H,(H,6,8)
InChIKeyKXXALFSFISKXFX-UHFFFAOYSA-N
MW128.15 g/mol
LogP1.35
Rot. Bonds1

About furan-2-carbothioic S-acid

furan-2-carbothioic S-acid (PubChem CID 11480451) has the molecular formula C5H4O2S and a molecular weight of 128.15 g/mol. Its IUPAC name is furan-2-carbothioic S-acid.

Molecular Properties

Compound Namefuran-2-carbothioic S-acid
PubChem CID11480451
Molecular FormulaC5H4O2S
Molecular Weight128.15 g/mol
Exact Mass127.99
IUPAC Namefuran-2-carbothioic S-acid
SMILESO=C(S)c1ccco1
InChIInChI=1S/C5H4O2S/c6-5(8)4-2-1-3-7-4/h1-3H,(H,6,8)
InChIKeyKXXALFSFISKXFX-UHFFFAOYSA-N
XLogP1.35
TPSA30.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.15
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 furan-2-carbothioic S-acid?
The IUPAC name of furan-2-carbothioic S-acid (CID 11480451) is furan-2-carbothioic S-acid.
What is the SMILES notation for furan-2-carbothioic S-acid?
The canonical SMILES for furan-2-carbothioic S-acid is O=C(S)c1ccco1.
What is the InChIKey of furan-2-carbothioic S-acid?
The InChIKey is KXXALFSFISKXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O2S/c6-5(8)4-2-1-3-7-4/h1-3H,(H,6,8).
What are the key properties of furan-2-carbothioic S-acid?
furan-2-carbothioic S-acid has a molecular weight of 128.15 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-carbothioic S-acid is sourced from PubChem (CID 11480451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).