2-bromo-4-(iodomethyl)-1-methylsulfanylbenzene

C8H8BrIS — CID 91881549

IUPAC2-bromo-4-(iodomethyl)-1-methylsulfanylbenzene
SMILESCSc1ccc(CI)cc1Br
InChIInChI=1S/C8H8BrIS/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,5H2,1H3
InChIKeyGJWYFTAEKPJKNC-UHFFFAOYSA-N
MW343.03 g/mol
LogP4.11
Rot. Bonds2

About 2-bromo-4-(iodomethyl)-1-methylsulfanylbenzene

2-bromo-4-(iodomethyl)-1-methylsulfanylbenzene (PubChem CID 91881549) has the molecular formula C8H8BrIS and a molecular weight of 343.03 g/mol. Its IUPAC name is 2-bromo-4-(iodomethyl)-1-methylsulfanylbenzene.

Molecular Properties

Compound Name2-bromo-4-(iodomethyl)-1-methylsulfanylbenzene
PubChem CID91881549
Molecular FormulaC8H8BrIS
Molecular Weight343.03 g/mol
Exact Mass341.86
IUPAC Name2-bromo-4-(iodomethyl)-1-methylsulfanylbenzene
SMILESCSc1ccc(CI)cc1Br
InChIInChI=1S/C8H8BrIS/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,5H2,1H3
InChIKeyGJWYFTAEKPJKNC-UHFFFAOYSA-N
XLogP4.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.03
LogP ≤ 54.11
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-(3-bromo-4-methylsulfanylphenyl)acetaldehyde
CID 87425969
4-(iodomethyl)-2-methoxy-1-methylsulfanylbenzene
CID 91881553
5-[(3-bromo-4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)tetrazole
CID 67670912
3-[(3-bromo-4-methylsulfanylphenyl)methyl]pyrrolidine
CID 84813773
4-(bromomethyl)-2-chloro-1-methylsulfanylbenzene
CID 91881519
2-(3-bromo-4-methylsulfanylphenyl)-2-methylpropan-1-amine
CID 105424605
2-amino-1-(3-bromo-4-methylsulfanylphenyl)ethanol
CID 84710742
2-(3-bromo-4-methylsulfanylphenyl)-2-fluoroethanamine
CID 105424599
(3-bromo-4-ethylsulfanylphenyl)methanamine
CID 82810180
[1-(3-bromo-4-methylsulfanylphenyl)cyclopropyl]methanol
CID 105424442
N-[1-(3-bromo-4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 62912795
2-(3-bromo-4-fluorophenyl)-1-(2-methylsulfanylphenyl)ethanamine
CID 115819033

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(iodomethyl)-1-methylsulfanylbenzene?
The IUPAC name of 2-bromo-4-(iodomethyl)-1-methylsulfanylbenzene (CID 91881549) is 2-bromo-4-(iodomethyl)-1-methylsulfanylbenzene.
What is the SMILES notation for 2-bromo-4-(iodomethyl)-1-methylsulfanylbenzene?
The canonical SMILES for 2-bromo-4-(iodomethyl)-1-methylsulfanylbenzene is CSc1ccc(CI)cc1Br.
What is the InChIKey of 2-bromo-4-(iodomethyl)-1-methylsulfanylbenzene?
The InChIKey is GJWYFTAEKPJKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrIS/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,5H2,1H3.
What are the key properties of 2-bromo-4-(iodomethyl)-1-methylsulfanylbenzene?
2-bromo-4-(iodomethyl)-1-methylsulfanylbenzene has a molecular weight of 343.03 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(iodomethyl)-1-methylsulfanylbenzene is sourced from PubChem (CID 91881549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).