1-benzothiophene-6-sulfinic acid

C8H6O2S2 — CID 69276516

IUPAC1-benzothiophene-6-sulfinic acid
SMILESO=S(O)c1ccc2ccsc2c1
InChIInChI=1S/C8H6O2S2/c9-12(10)7-2-1-6-3-4-11-8(6)5-7/h1-5H,(H,9,10)
InChIKeyFMZGGYUXEPYETF-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.48
Rot. Bonds1

About 1-benzothiophene-6-sulfinic acid

1-benzothiophene-6-sulfinic acid (PubChem CID 69276516) has the molecular formula C8H6O2S2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 1-benzothiophene-6-sulfinic acid.

Molecular Properties

Compound Name1-benzothiophene-6-sulfinic acid
PubChem CID69276516
Molecular FormulaC8H6O2S2
Molecular Weight198.27 g/mol
Exact Mass197.98
IUPAC Name1-benzothiophene-6-sulfinic acid
SMILESO=S(O)c1ccc2ccsc2c1
InChIInChI=1S/C8H6O2S2/c9-12(10)7-2-1-6-3-4-11-8(6)5-7/h1-5H,(H,9,10)
InChIKeyFMZGGYUXEPYETF-UHFFFAOYSA-N
XLogP2.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

Benzo(B)Thiophene
CID 7221
(1-Benzothiophen-3-yl)boronic acid
CID 2776344
1-Benzothiophene-2-Sulfonamide
CID 10680096
1-Benzothiophene-3-sulfonamide
CID 13178324
1-Benzothiophen-5-ylboronic acid
CID 16640610
3-Methyl-1-benzothiophene-2-sulfonyl chloride
CID 2736815
1-Benzothiophene-2-sulfonyl chloride
CID 2776333
1-Benzothiophene-3-sulfonyl chloride
CID 2776340
5-Methyl-1-benzothiophene-2-sulfonyl chloride
CID 2794771
Benzo[b]thiophene-4-sulfonyl chloride
CID 15158614
1-Benzothien-7-ylboronic acid
CID 16640528
4-(Thiophen-2-yl)benzene-1-sulfonyl chloride
CID 18387759

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene-6-sulfinic acid?
The IUPAC name of 1-benzothiophene-6-sulfinic acid (CID 69276516) is 1-benzothiophene-6-sulfinic acid.
What is the SMILES notation for 1-benzothiophene-6-sulfinic acid?
The canonical SMILES for 1-benzothiophene-6-sulfinic acid is O=S(O)c1ccc2ccsc2c1.
What is the InChIKey of 1-benzothiophene-6-sulfinic acid?
The InChIKey is FMZGGYUXEPYETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2S2/c9-12(10)7-2-1-6-3-4-11-8(6)5-7/h1-5H,(H,9,10).
What are the key properties of 1-benzothiophene-6-sulfinic acid?
1-benzothiophene-6-sulfinic acid has a molecular weight of 198.27 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene-6-sulfinic acid is sourced from PubChem (CID 69276516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).