5-(bromomethyl)-2-fluoro-3-iodo-1-benzothiophene

C9H5BrFIS — CID 130925722

IUPAC5-(bromomethyl)-2-fluoro-3-iodo-1-benzothiophene
SMILESFc1sc2ccc(CBr)cc2c1I
InChIInChI=1S/C9H5BrFIS/c10-4-5-1-2-7-6(3-5)8(12)9(11)13-7/h1-3H,4H2
InChIKeyNSAXXFLJPWFMPI-UHFFFAOYSA-N
MW371.01 g/mol
LogP4.54
Rot. Bonds1

About 5-(bromomethyl)-2-fluoro-3-iodo-1-benzothiophene

5-(bromomethyl)-2-fluoro-3-iodo-1-benzothiophene (PubChem CID 130925722) has the molecular formula C9H5BrFIS and a molecular weight of 371.01 g/mol. Its IUPAC name is 5-(bromomethyl)-2-fluoro-3-iodo-1-benzothiophene.

Molecular Properties

Compound Name5-(bromomethyl)-2-fluoro-3-iodo-1-benzothiophene
PubChem CID130925722
Molecular FormulaC9H5BrFIS
Molecular Weight371.01 g/mol
Exact Mass369.83
IUPAC Name5-(bromomethyl)-2-fluoro-3-iodo-1-benzothiophene
SMILESFc1sc2ccc(CBr)cc2c1I
InChIInChI=1S/C9H5BrFIS/c10-4-5-1-2-7-6(3-5)8(12)9(11)13-7/h1-3H,4H2
InChIKeyNSAXXFLJPWFMPI-UHFFFAOYSA-N
XLogP4.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.01
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(bromomethyl)-4-iodo-2-methyl-1-benzothiophene
CID 131053521
1-(bromomethyl)-3-fluorobenzene;ethane
CID 90998374
6-(bromomethyl)-3-fluoro-2-methylsulfanyl-1-benzothiophene
CID 130870517
2-bromo-5-(chloromethyl)-3-fluoro-1-benzothiophene
CID 130865375
6-(bromomethyl)-3-fluoro-1-benzothiophene-2-carbaldehyde
CID 130898250
2-(bromomethyl)-3,5-difluoro-1-benzothiophene
CID 131223463
2-[6-(bromomethyl)-1-benzothiophen-2-yl]ethanamine
CID 123200448
CID 175350764
CID 175350764
4-(bromomethyl)-2-iodo-1-benzothiophene-5-thiol
CID 130792230
3-amino-5-(hydroxymethyl)-1-benzothiophen-2-ol
CID 130840053
6-(bromomethyl)-2-methoxy-1-benzothiophen-3-amine
CID 130971658
2-[[4-(bromomethyl)-2-fluorophenyl]methylideneamino]guanidine
CID 168591308

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-fluoro-3-iodo-1-benzothiophene?
The IUPAC name of 5-(bromomethyl)-2-fluoro-3-iodo-1-benzothiophene (CID 130925722) is 5-(bromomethyl)-2-fluoro-3-iodo-1-benzothiophene.
What is the SMILES notation for 5-(bromomethyl)-2-fluoro-3-iodo-1-benzothiophene?
The canonical SMILES for 5-(bromomethyl)-2-fluoro-3-iodo-1-benzothiophene is Fc1sc2ccc(CBr)cc2c1I.
What is the InChIKey of 5-(bromomethyl)-2-fluoro-3-iodo-1-benzothiophene?
The InChIKey is NSAXXFLJPWFMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrFIS/c10-4-5-1-2-7-6(3-5)8(12)9(11)13-7/h1-3H,4H2.
What are the key properties of 5-(bromomethyl)-2-fluoro-3-iodo-1-benzothiophene?
5-(bromomethyl)-2-fluoro-3-iodo-1-benzothiophene has a molecular weight of 371.01 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-fluoro-3-iodo-1-benzothiophene is sourced from PubChem (CID 130925722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).