4,5,6-trichloro-1-benzothiophene

C8H3Cl3S — CID 91440805

IUPAC4,5,6-trichloro-1-benzothiophene
SMILESClc1cc2sccc2c(Cl)c1Cl
InChIInChI=1S/C8H3Cl3S/c9-5-3-6-4(1-2-12-6)7(10)8(5)11/h1-3H
InChIKeyQKNPKVVCGZHHSO-UHFFFAOYSA-N
MW237.54 g/mol
LogP4.86
Rot. Bonds

About 4,5,6-trichloro-1-benzothiophene

4,5,6-trichloro-1-benzothiophene (PubChem CID 91440805) has the molecular formula C8H3Cl3S and a molecular weight of 237.54 g/mol. Its IUPAC name is 4,5,6-trichloro-1-benzothiophene.

Molecular Properties

Compound Name4,5,6-trichloro-1-benzothiophene
PubChem CID91440805
Molecular FormulaC8H3Cl3S
Molecular Weight237.54 g/mol
Exact Mass235.90
IUPAC Name4,5,6-trichloro-1-benzothiophene
SMILESClc1cc2sccc2c(Cl)c1Cl
InChIInChI=1S/C8H3Cl3S/c9-5-3-6-4(1-2-12-6)7(10)8(5)11/h1-3H
InChIKeyQKNPKVVCGZHHSO-UHFFFAOYSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.54
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trichloro-1-benzothiophene?
The IUPAC name of 4,5,6-trichloro-1-benzothiophene (CID 91440805) is 4,5,6-trichloro-1-benzothiophene.
What is the SMILES notation for 4,5,6-trichloro-1-benzothiophene?
The canonical SMILES for 4,5,6-trichloro-1-benzothiophene is Clc1cc2sccc2c(Cl)c1Cl.
What is the InChIKey of 4,5,6-trichloro-1-benzothiophene?
The InChIKey is QKNPKVVCGZHHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl3S/c9-5-3-6-4(1-2-12-6)7(10)8(5)11/h1-3H.
What are the key properties of 4,5,6-trichloro-1-benzothiophene?
4,5,6-trichloro-1-benzothiophene has a molecular weight of 237.54 g/mol, XLogP of 4.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trichloro-1-benzothiophene is sourced from PubChem (CID 91440805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).