3,4-dichloro-1-benzothiophene-2-carbonyl chloride

C9H3Cl3OS — CID 615313

IUPAC3,4-dichloro-1-benzothiophene-2-carbonyl chloride
SMILESO=C(Cl)c1sc2cccc(Cl)c2c1Cl
InChIInChI=1S/C9H3Cl3OS/c10-4-2-1-3-5-6(4)7(11)8(14-5)9(12)13/h1-3H
InChIKeyFABCCQHAVXFNMK-UHFFFAOYSA-N
MW265.55 g/mol
LogP4.59
Rot. Bonds1

About 3,4-dichloro-1-benzothiophene-2-carbonyl chloride

3,4-dichloro-1-benzothiophene-2-carbonyl chloride (PubChem CID 615313) has the molecular formula C9H3Cl3OS and a molecular weight of 265.55 g/mol. Its IUPAC name is 3,4-dichloro-1-benzothiophene-2-carbonyl chloride.

Molecular Properties

Compound Name3,4-dichloro-1-benzothiophene-2-carbonyl chloride
PubChem CID615313
Molecular FormulaC9H3Cl3OS
Molecular Weight265.55 g/mol
Exact Mass263.90
IUPAC Name3,4-dichloro-1-benzothiophene-2-carbonyl chloride
SMILESO=C(Cl)c1sc2cccc(Cl)c2c1Cl
InChIInChI=1S/C9H3Cl3OS/c10-4-2-1-3-5-6(4)7(11)8(14-5)9(12)13/h1-3H
InChIKeyFABCCQHAVXFNMK-UHFFFAOYSA-N
XLogP4.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.55
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-1-benzothiophene-2-carbonyl chloride?
The IUPAC name of 3,4-dichloro-1-benzothiophene-2-carbonyl chloride (CID 615313) is 3,4-dichloro-1-benzothiophene-2-carbonyl chloride.
What is the SMILES notation for 3,4-dichloro-1-benzothiophene-2-carbonyl chloride?
The canonical SMILES for 3,4-dichloro-1-benzothiophene-2-carbonyl chloride is O=C(Cl)c1sc2cccc(Cl)c2c1Cl.
What is the InChIKey of 3,4-dichloro-1-benzothiophene-2-carbonyl chloride?
The InChIKey is FABCCQHAVXFNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl3OS/c10-4-2-1-3-5-6(4)7(11)8(14-5)9(12)13/h1-3H.
What are the key properties of 3,4-dichloro-1-benzothiophene-2-carbonyl chloride?
3,4-dichloro-1-benzothiophene-2-carbonyl chloride has a molecular weight of 265.55 g/mol, XLogP of 4.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-1-benzothiophene-2-carbonyl chloride is sourced from PubChem (CID 615313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).