1-benzofuran-7-carbothioic S-acid

C9H6O2S — CID 174222320

IUPAC1-benzofuran-7-carbothioic S-acid
SMILESO=C(S)c1cccc2ccoc12
InChIInChI=1S/C9H6O2S/c10-9(12)7-3-1-2-6-4-5-11-8(6)7/h1-5H,(H,10,12)
InChIKeyWCCHGHQKPKJJPJ-UHFFFAOYSA-N
MW178.21 g/mol
LogP2.50
Rot. Bonds1

About 1-benzofuran-7-carbothioic S-acid

1-benzofuran-7-carbothioic S-acid (PubChem CID 174222320) has the molecular formula C9H6O2S and a molecular weight of 178.21 g/mol. Its IUPAC name is 1-benzofuran-7-carbothioic S-acid.

Molecular Properties

Compound Name1-benzofuran-7-carbothioic S-acid
PubChem CID174222320
Molecular FormulaC9H6O2S
Molecular Weight178.21 g/mol
Exact Mass178.01
IUPAC Name1-benzofuran-7-carbothioic S-acid
SMILESO=C(S)c1cccc2ccoc12
InChIInChI=1S/C9H6O2S/c10-9(12)7-3-1-2-6-4-5-11-8(6)7/h1-5H,(H,10,12)
InChIKeyWCCHGHQKPKJJPJ-UHFFFAOYSA-N
XLogP2.50
TPSA30.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 52.50
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 1-benzofuran-7-carbothioic S-acid?
The IUPAC name of 1-benzofuran-7-carbothioic S-acid (CID 174222320) is 1-benzofuran-7-carbothioic S-acid.
What is the SMILES notation for 1-benzofuran-7-carbothioic S-acid?
The canonical SMILES for 1-benzofuran-7-carbothioic S-acid is O=C(S)c1cccc2ccoc12.
What is the InChIKey of 1-benzofuran-7-carbothioic S-acid?
The InChIKey is WCCHGHQKPKJJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O2S/c10-9(12)7-3-1-2-6-4-5-11-8(6)7/h1-5H,(H,10,12).
What are the key properties of 1-benzofuran-7-carbothioic S-acid?
1-benzofuran-7-carbothioic S-acid has a molecular weight of 178.21 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-7-carbothioic S-acid is sourced from PubChem (CID 174222320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).