3-bromo-4-iodobenzenethiol

C6H4BrIS — CID 91873960

IUPAC3-bromo-4-iodobenzenethiol
SMILESSc1ccc(I)c(Br)c1
InChIInChI=1S/C6H4BrIS/c7-5-3-4(9)1-2-6(5)8/h1-3,9H
InChIKeyJGHSGKKRUMCMHB-UHFFFAOYSA-N
MW314.97 g/mol
LogP3.34
Rot. Bonds

About 3-bromo-4-iodobenzenethiol

3-bromo-4-iodobenzenethiol (PubChem CID 91873960) has the molecular formula C6H4BrIS and a molecular weight of 314.97 g/mol. Its IUPAC name is 3-bromo-4-iodobenzenethiol.

Molecular Properties

Compound Name3-bromo-4-iodobenzenethiol
PubChem CID91873960
Molecular FormulaC6H4BrIS
Molecular Weight314.97 g/mol
Exact Mass313.83
IUPAC Name3-bromo-4-iodobenzenethiol
SMILESSc1ccc(I)c(Br)c1
InChIInChI=1S/C6H4BrIS/c7-5-3-4(9)1-2-6(5)8/h1-3,9H
InChIKeyJGHSGKKRUMCMHB-UHFFFAOYSA-N
XLogP3.34
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.97
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-iodobenzenesulfonyl chloride
CID 63012795
3-bromo-4-iodobenzonitrile
CID 26598355
2-bromo-4-(chloromethyl)-1-iodobenzene
CID 19261558
3-bromo-4-ethylbenzenethiol
CID 91873957
2-bromo-1-iodo-4-methylsulfanylbenzene
CID 91880740
1-(3-bromo-4-iodophenyl)ethanamine
CID 126971704
4-bromo-2-fluoro-5-iodobenzenethiol
CID 171005155
2-bromo-N-(2-iodophenyl)-5-sulfanylbenzamide
CID 107022131
2-bromo-4-(3-chloropropyl)-1-iodobenzene
CID 119011604
3-bromo-2-iodo-1-benzothiophene-5-thiol
CID 130865400
8-bromonaphthalene-2-thiol
CID 168807371
3-bromo-4-iodo-N-propylaniline
CID 130499837

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-iodobenzenethiol?
The IUPAC name of 3-bromo-4-iodobenzenethiol (CID 91873960) is 3-bromo-4-iodobenzenethiol.
What is the SMILES notation for 3-bromo-4-iodobenzenethiol?
The canonical SMILES for 3-bromo-4-iodobenzenethiol is Sc1ccc(I)c(Br)c1.
What is the InChIKey of 3-bromo-4-iodobenzenethiol?
The InChIKey is JGHSGKKRUMCMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrIS/c7-5-3-4(9)1-2-6(5)8/h1-3,9H.
What are the key properties of 3-bromo-4-iodobenzenethiol?
3-bromo-4-iodobenzenethiol has a molecular weight of 314.97 g/mol, XLogP of 3.34, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-iodobenzenethiol is sourced from PubChem (CID 91873960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).