4-(bromomethyl)-2-chloro-5-iodo-1-benzothiophene

C9H5BrClIS — CID 130961286

IUPAC4-(bromomethyl)-2-chloro-5-iodo-1-benzothiophene
SMILESClc1cc2c(CBr)c(I)ccc2s1
InChIInChI=1S/C9H5BrClIS/c10-4-6-5-3-9(11)13-8(5)2-1-7(6)12/h1-3H,4H2
InChIKeyQOARVUMYZZGYFB-UHFFFAOYSA-N
MW387.47 g/mol
LogP5.05
Rot. Bonds1

About 4-(bromomethyl)-2-chloro-5-iodo-1-benzothiophene

4-(bromomethyl)-2-chloro-5-iodo-1-benzothiophene (PubChem CID 130961286) has the molecular formula C9H5BrClIS and a molecular weight of 387.47 g/mol. Its IUPAC name is 4-(bromomethyl)-2-chloro-5-iodo-1-benzothiophene.

Molecular Properties

Compound Name4-(bromomethyl)-2-chloro-5-iodo-1-benzothiophene
PubChem CID130961286
Molecular FormulaC9H5BrClIS
Molecular Weight387.47 g/mol
Exact Mass385.80
IUPAC Name4-(bromomethyl)-2-chloro-5-iodo-1-benzothiophene
SMILESClc1cc2c(CBr)c(I)ccc2s1
InChIInChI=1S/C9H5BrClIS/c10-4-6-5-3-9(11)13-8(5)2-1-7(6)12/h1-3H,4H2
InChIKeyQOARVUMYZZGYFB-UHFFFAOYSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.47
LogP ≤ 55.05
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

2-chloro-4-(chloromethyl)-5-iodo-1-benzothiophene
CID 131138213
[5-(bromomethyl)-2-chloro-1-benzothiophen-4-yl]methanol
CID 130985299
4-(bromomethyl)-2-chloro-1-benzothiophene
CID 14780509
4-(bromomethyl)-2-iodo-1-benzothiophene-5-thiol
CID 130792230
2-(5-bromo-2-chloro-1-benzothiophen-4-yl)acetonitrile
CID 130839609
(2-bromo-5-iodo-1-benzothiophen-4-yl)methanol
CID 130855107
4-(bromomethyl)-2-iodo-1-benzothiophene-5-carbaldehyde
CID 130971650
[2-chloro-5-(chloromethyl)-1-benzothiophen-4-yl]methanol
CID 131001332
3-bromo-4-(bromomethyl)-5-iodo-1-benzothiophene
CID 130821086
(5-chloro-2-iodo-1-benzothiophen-4-yl)methanol
CID 131031157
2-amino-3-(bromomethyl)-1-benzothiophene-5-carbonitrile
CID 130792322
4-(bromomethyl)-2-ethyl-1-benzothiophen-5-amine
CID 130788319

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-chloro-5-iodo-1-benzothiophene?
The IUPAC name of 4-(bromomethyl)-2-chloro-5-iodo-1-benzothiophene (CID 130961286) is 4-(bromomethyl)-2-chloro-5-iodo-1-benzothiophene.
What is the SMILES notation for 4-(bromomethyl)-2-chloro-5-iodo-1-benzothiophene?
The canonical SMILES for 4-(bromomethyl)-2-chloro-5-iodo-1-benzothiophene is Clc1cc2c(CBr)c(I)ccc2s1.
What is the InChIKey of 4-(bromomethyl)-2-chloro-5-iodo-1-benzothiophene?
The InChIKey is QOARVUMYZZGYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClIS/c10-4-6-5-3-9(11)13-8(5)2-1-7(6)12/h1-3H,4H2.
What are the key properties of 4-(bromomethyl)-2-chloro-5-iodo-1-benzothiophene?
4-(bromomethyl)-2-chloro-5-iodo-1-benzothiophene has a molecular weight of 387.47 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-chloro-5-iodo-1-benzothiophene is sourced from PubChem (CID 130961286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).