2,6-dichloro-3-(4-chlorophenyl)-1-benzothiophene 1-oxide

C14H7Cl3OS — CID 44522010

IUPAC2,6-dichloro-3-(4-chlorophenyl)-1-benzothiophene 1-oxide
SMILESO=S1C(Cl)=C(c2ccc(Cl)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C14H7Cl3OS/c15-9-3-1-8(2-4-9)13-11-6-5-10(16)7-12(11)19(18)14(13)17/h1-7H
InChIKeyKRQWXYQYYVKGQP-UHFFFAOYSA-N
MW329.64 g/mol
LogP5.07
Rot. Bonds1

About 2,6-dichloro-3-(4-chlorophenyl)-1-benzothiophene 1-oxide

2,6-dichloro-3-(4-chlorophenyl)-1-benzothiophene 1-oxide (PubChem CID 44522010) has the molecular formula C14H7Cl3OS and a molecular weight of 329.64 g/mol. Its IUPAC name is 2,6-dichloro-3-(4-chlorophenyl)-1-benzothiophene 1-oxide.

Molecular Properties

Compound Name2,6-dichloro-3-(4-chlorophenyl)-1-benzothiophene 1-oxide
PubChem CID44522010
Molecular FormulaC14H7Cl3OS
Molecular Weight329.64 g/mol
Exact Mass327.93
IUPAC Name2,6-dichloro-3-(4-chlorophenyl)-1-benzothiophene 1-oxide
SMILESO=S1C(Cl)=C(c2ccc(Cl)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C14H7Cl3OS/c15-9-3-1-8(2-4-9)13-11-6-5-10(16)7-12(11)19(18)14(13)17/h1-7H
InChIKeyKRQWXYQYYVKGQP-UHFFFAOYSA-N
XLogP5.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.64
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-(4-chlorophenyl)-1-benzothiophene 1-oxide?
The IUPAC name of 2,6-dichloro-3-(4-chlorophenyl)-1-benzothiophene 1-oxide (CID 44522010) is 2,6-dichloro-3-(4-chlorophenyl)-1-benzothiophene 1-oxide.
What is the SMILES notation for 2,6-dichloro-3-(4-chlorophenyl)-1-benzothiophene 1-oxide?
The canonical SMILES for 2,6-dichloro-3-(4-chlorophenyl)-1-benzothiophene 1-oxide is O=S1C(Cl)=C(c2ccc(Cl)cc2)c2ccc(Cl)cc21.
What is the InChIKey of 2,6-dichloro-3-(4-chlorophenyl)-1-benzothiophene 1-oxide?
The InChIKey is KRQWXYQYYVKGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl3OS/c15-9-3-1-8(2-4-9)13-11-6-5-10(16)7-12(11)19(18)14(13)17/h1-7H.
What are the key properties of 2,6-dichloro-3-(4-chlorophenyl)-1-benzothiophene 1-oxide?
2,6-dichloro-3-(4-chlorophenyl)-1-benzothiophene 1-oxide has a molecular weight of 329.64 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-(4-chlorophenyl)-1-benzothiophene 1-oxide is sourced from PubChem (CID 44522010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).