4-bromo-1-[(4-fluorophenyl)sulfanylmethyl]-2-iodylbenzene

C13H9BrFIO2S — CID 142855141

IUPAC4-bromo-1-[(4-fluorophenyl)sulfanylmethyl]-2-iodylbenzene
SMILESO=I(=O)c1cc(Br)ccc1CSc1ccc(F)cc1
InChIInChI=1S/C13H9BrFIO2S/c14-10-2-1-9(13(7-10)16(17)18)8-19-12-5-3-11(15)4-6-12/h1-7H,8H2
InChIKeyLKZVTRUEZHVZQD-UHFFFAOYSA-N
MW455.09 g/mol
LogP5.25
Rot. Bonds4

About 4-bromo-1-[(4-fluorophenyl)sulfanylmethyl]-2-iodylbenzene

4-bromo-1-[(4-fluorophenyl)sulfanylmethyl]-2-iodylbenzene (PubChem CID 142855141) has the molecular formula C13H9BrFIO2S and a molecular weight of 455.09 g/mol. Its IUPAC name is 4-bromo-1-[(4-fluorophenyl)sulfanylmethyl]-2-iodylbenzene.

Molecular Properties

Compound Name4-bromo-1-[(4-fluorophenyl)sulfanylmethyl]-2-iodylbenzene
PubChem CID142855141
Molecular FormulaC13H9BrFIO2S
Molecular Weight455.09 g/mol
Exact Mass453.85
IUPAC Name4-bromo-1-[(4-fluorophenyl)sulfanylmethyl]-2-iodylbenzene
SMILESO=I(=O)c1cc(Br)ccc1CSc1ccc(F)cc1
InChIInChI=1S/C13H9BrFIO2S/c14-10-2-1-9(13(7-10)16(17)18)8-19-12-5-3-11(15)4-6-12/h1-7H,8H2
InChIKeyLKZVTRUEZHVZQD-UHFFFAOYSA-N
XLogP5.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.09
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-fluoro-1-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 55027326
1-(4-bromo-2-fluorophenyl)-3-(4-fluorophenyl)sulfanylpropan-2-one
CID 66070129
2-bromo-4-fluoro-1-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene
CID 62403293
4-chloro-2-fluoro-1-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 91656407
1-fluoro-2-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 91658314
[4-fluoro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]methanamine
CID 64764660
4-bromo-1-[4-bromo-2-[(4-fluorophenyl)methyl]phenyl]sulfanyl-2-[(4-fluorophenyl)methyl]benzene
CID 141479328
[3-[(4-bromophenyl)sulfanylmethyl]-2-fluorophenyl]methanamine
CID 107118860
6-bromo-3-[(4-fluorophenyl)sulfanylmethyl]-1,3-benzoxazol-2-one
CID 23908562
4-bromo-2-chloro-1-[(4-methoxyphenyl)sulfanylmethyl]benzene
CID 113471420
4-bromo-1-[(3-chlorophenyl)sulfanylmethyl]-2-fluorobenzene
CID 63458635
3-[(4-bromophenyl)sulfanylmethyl]-5-fluoroaniline
CID 112647321

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(4-fluorophenyl)sulfanylmethyl]-2-iodylbenzene?
The IUPAC name of 4-bromo-1-[(4-fluorophenyl)sulfanylmethyl]-2-iodylbenzene (CID 142855141) is 4-bromo-1-[(4-fluorophenyl)sulfanylmethyl]-2-iodylbenzene.
What is the SMILES notation for 4-bromo-1-[(4-fluorophenyl)sulfanylmethyl]-2-iodylbenzene?
The canonical SMILES for 4-bromo-1-[(4-fluorophenyl)sulfanylmethyl]-2-iodylbenzene is O=I(=O)c1cc(Br)ccc1CSc1ccc(F)cc1.
What is the InChIKey of 4-bromo-1-[(4-fluorophenyl)sulfanylmethyl]-2-iodylbenzene?
The InChIKey is LKZVTRUEZHVZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFIO2S/c14-10-2-1-9(13(7-10)16(17)18)8-19-12-5-3-11(15)4-6-12/h1-7H,8H2.
What are the key properties of 4-bromo-1-[(4-fluorophenyl)sulfanylmethyl]-2-iodylbenzene?
4-bromo-1-[(4-fluorophenyl)sulfanylmethyl]-2-iodylbenzene has a molecular weight of 455.09 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(4-fluorophenyl)sulfanylmethyl]-2-iodylbenzene is sourced from PubChem (CID 142855141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).