1-benzothiophene-3-carbonyl chloride

C9H5ClOS — CID 2776338

IUPAC1-benzothiophene-3-carbonyl chloride
SMILESO=C(Cl)c1csc2ccccc12
InChIInChI=1S/C9H5ClOS/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H
InChIKeyGSMXWLPUJAYDHX-UHFFFAOYSA-N
MW196.66 g/mol
LogP3.28
Rot. Bonds1

About 1-benzothiophene-3-carbonyl chloride

1-benzothiophene-3-carbonyl chloride (PubChem CID 2776338) has the molecular formula C9H5ClOS and a molecular weight of 196.66 g/mol. Its IUPAC name is 1-benzothiophene-3-carbonyl chloride.

Molecular Properties

Compound Name1-benzothiophene-3-carbonyl chloride
PubChem CID2776338
Molecular FormulaC9H5ClOS
Molecular Weight196.66 g/mol
Exact Mass195.97
IUPAC Name1-benzothiophene-3-carbonyl chloride
SMILESO=C(Cl)c1csc2ccccc12
InChIInChI=1S/C9H5ClOS/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H
InChIKeyGSMXWLPUJAYDHX-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.66
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Acetylbenzothiophene
CID 89805
1-Benzothiophene-2-carbaldehyde
CID 736500
Benzo(b)thiophene-5-carboxaldehyde
CID 139097
1-Benzothiophene-3-carbaldehyde
CID 227328
3-Acetylbenzothiophene
CID 14316
1-Benzothiophene-7-carbaldehyde
CID 10702138
2-Acetyl-3-methylbenzo[b]thiophene
CID 519603
Benzo[b]thiophene-2-carbonyl Chloride
CID 142384
3-Chlorobenzo(b)thiophene-2-carbonyl chloride
CID 519898
3-Methylbenzo(b)thiophene-2-carboxaldehyde
CID 519918
3-Chloro-1-benzothiophene-2-carbaldehyde
CID 818121
1-(5-Chloro-3-methyl-benzo[b]thiophen-2-yl)-ethanone
CID 610720

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene-3-carbonyl chloride?
The IUPAC name of 1-benzothiophene-3-carbonyl chloride (CID 2776338) is 1-benzothiophene-3-carbonyl chloride.
What is the SMILES notation for 1-benzothiophene-3-carbonyl chloride?
The canonical SMILES for 1-benzothiophene-3-carbonyl chloride is O=C(Cl)c1csc2ccccc12.
What is the InChIKey of 1-benzothiophene-3-carbonyl chloride?
The InChIKey is GSMXWLPUJAYDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClOS/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H.
What are the key properties of 1-benzothiophene-3-carbonyl chloride?
1-benzothiophene-3-carbonyl chloride has a molecular weight of 196.66 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene-3-carbonyl chloride is sourced from PubChem (CID 2776338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).