2-[chloro-(4,5-dibromothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene

C13H6Br2ClFS2 — CID 81104259

IUPAC2-[chloro-(4,5-dibromothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene
SMILESFc1ccc2cc(C(Cl)c3cc(Br)c(Br)s3)sc2c1
InChIInChI=1S/C13H6Br2ClFS2/c14-8-5-11(19-13(8)15)12(16)10-3-6-1-2-7(17)4-9(6)18-10/h1-5,12H
InChIKeyBIMRWEZTEIZZLT-UHFFFAOYSA-N
MW440.58 g/mol
LogP6.96
Rot. Bonds2

About 2-[chloro-(4,5-dibromothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene

2-[chloro-(4,5-dibromothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene (PubChem CID 81104259) has the molecular formula C13H6Br2ClFS2 and a molecular weight of 440.58 g/mol. Its IUPAC name is 2-[chloro-(4,5-dibromothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene.

Molecular Properties

Compound Name2-[chloro-(4,5-dibromothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene
PubChem CID81104259
Molecular FormulaC13H6Br2ClFS2
Molecular Weight440.58 g/mol
Exact Mass437.80
IUPAC Name2-[chloro-(4,5-dibromothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene
SMILESFc1ccc2cc(C(Cl)c3cc(Br)c(Br)s3)sc2c1
InChIInChI=1S/C13H6Br2ClFS2/c14-8-5-11(19-13(8)15)12(16)10-3-6-1-2-7(17)4-9(6)18-10/h1-5,12H
InChIKeyBIMRWEZTEIZZLT-UHFFFAOYSA-N
XLogP6.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(4,5-dibromothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene?
The IUPAC name of 2-[chloro-(4,5-dibromothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene (CID 81104259) is 2-[chloro-(4,5-dibromothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene.
What is the SMILES notation for 2-[chloro-(4,5-dibromothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene?
The canonical SMILES for 2-[chloro-(4,5-dibromothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene is Fc1ccc2cc(C(Cl)c3cc(Br)c(Br)s3)sc2c1.
What is the InChIKey of 2-[chloro-(4,5-dibromothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene?
The InChIKey is BIMRWEZTEIZZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br2ClFS2/c14-8-5-11(19-13(8)15)12(16)10-3-6-1-2-7(17)4-9(6)18-10/h1-5,12H.
What are the key properties of 2-[chloro-(4,5-dibromothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene?
2-[chloro-(4,5-dibromothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene has a molecular weight of 440.58 g/mol, XLogP of 6.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(4,5-dibromothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene is sourced from PubChem (CID 81104259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).