5-bromo-2-(chloromethyl)-6-iodo-1-benzothiophene

C9H5BrClIS — CID 131138271

IUPAC5-bromo-2-(chloromethyl)-6-iodo-1-benzothiophene
SMILESClCc1cc2cc(Br)c(I)cc2s1
InChIInChI=1S/C9H5BrClIS/c10-7-2-5-1-6(4-11)13-9(5)3-8(7)12/h1-3H,4H2
InChIKeyMSWJBUUGDWVRRO-UHFFFAOYSA-N
MW387.47 g/mol
LogP5.01
Rot. Bonds1

About 5-bromo-2-(chloromethyl)-6-iodo-1-benzothiophene

5-bromo-2-(chloromethyl)-6-iodo-1-benzothiophene (PubChem CID 131138271) has the molecular formula C9H5BrClIS and a molecular weight of 387.47 g/mol. Its IUPAC name is 5-bromo-2-(chloromethyl)-6-iodo-1-benzothiophene.

Molecular Properties

Compound Name5-bromo-2-(chloromethyl)-6-iodo-1-benzothiophene
PubChem CID131138271
Molecular FormulaC9H5BrClIS
Molecular Weight387.47 g/mol
Exact Mass385.80
IUPAC Name5-bromo-2-(chloromethyl)-6-iodo-1-benzothiophene
SMILESClCc1cc2cc(Br)c(I)cc2s1
InChIInChI=1S/C9H5BrClIS/c10-7-2-5-1-6(4-11)13-9(5)3-8(7)12/h1-3H,4H2
InChIKeyMSWJBUUGDWVRRO-UHFFFAOYSA-N
XLogP5.01
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 ≤ 55.01
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-(chloromethyl)-6-iodo-1-benzothiophen-5-yl]methanol
CID 131002183
[6-bromo-2-(chloromethyl)-1-benzothiophen-5-yl]methanol
CID 130820875
2-(chloromethyl)-5,6-dimethyl-1-benzothiophene
CID 130866193
2-(chloromethyl)-6-ethyl-1-benzothiophen-5-ol
CID 130969973
5-bromo-2-(bromomethyl)-1-benzothiophene-6-carbaldehyde
CID 131080293
1-bromo-4-(chloromethyl)-2-iodo-5-methylbenzene
CID 131262421
7-bromo-2-(chloromethyl)-1-benzothiophene-5-carbonitrile
CID 130816528
6-bromo-2-(chloromethyl)-7-ethyl-1-benzothiophene
CID 131215592
2-ethyl-5-iodo-1-benzothiophene-6-thiol
CID 130961893
6-bromo-2-(chloromethyl)-7-methoxy-1-benzothiophene
CID 131030911
2-bromo-4-(chloromethyl)-1-iodobenzene
CID 19261558
6-bromo-5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene
CID 130788795

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(chloromethyl)-6-iodo-1-benzothiophene?
The IUPAC name of 5-bromo-2-(chloromethyl)-6-iodo-1-benzothiophene (CID 131138271) is 5-bromo-2-(chloromethyl)-6-iodo-1-benzothiophene.
What is the SMILES notation for 5-bromo-2-(chloromethyl)-6-iodo-1-benzothiophene?
The canonical SMILES for 5-bromo-2-(chloromethyl)-6-iodo-1-benzothiophene is ClCc1cc2cc(Br)c(I)cc2s1.
What is the InChIKey of 5-bromo-2-(chloromethyl)-6-iodo-1-benzothiophene?
The InChIKey is MSWJBUUGDWVRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClIS/c10-7-2-5-1-6(4-11)13-9(5)3-8(7)12/h1-3H,4H2.
What are the key properties of 5-bromo-2-(chloromethyl)-6-iodo-1-benzothiophene?
5-bromo-2-(chloromethyl)-6-iodo-1-benzothiophene has a molecular weight of 387.47 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(chloromethyl)-6-iodo-1-benzothiophene is sourced from PubChem (CID 131138271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).