1-iodo-3-(trifluoromethylsulfanyl)benzene

C7H4F3IS — CID 86811353

IUPAC1-iodo-3-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1cccc(I)c1
InChIInChI=1S/C7H4F3IS/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1-4H
InChIKeyYJJROZDLYRTQCZ-UHFFFAOYSA-N
MW304.07 g/mol
LogP3.90
Rot. Bonds1

About 1-iodo-3-(trifluoromethylsulfanyl)benzene

1-iodo-3-(trifluoromethylsulfanyl)benzene (PubChem CID 86811353) has the molecular formula C7H4F3IS and a molecular weight of 304.07 g/mol. Its IUPAC name is 1-iodo-3-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-iodo-3-(trifluoromethylsulfanyl)benzene
PubChem CID86811353
Molecular FormulaC7H4F3IS
Molecular Weight304.07 g/mol
Exact Mass303.90
IUPAC Name1-iodo-3-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1cccc(I)c1
InChIInChI=1S/C7H4F3IS/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1-4H
InChIKeyYJJROZDLYRTQCZ-UHFFFAOYSA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.07
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-(trifluoromethylsulfanyl)phenolate
CID 23722271
1-ethenyl-3-(trifluoromethylsulfanyl)benzene
CID 140734261
trifluoromethylsulfanylbenzene;hydrate
CID 174995188
1-isocyanato-3-(trifluoromethylsulfanyl)benzene
CID 2733391
1-[3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 21325272
3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile
CID 169483869
[3-(trifluoromethylsulfanyl)phenyl]methyl formate
CID 87119483
1-[3-(trifluoromethylsulfanyl)phenyl]piperazine
CID 3016557
N-hydroxy-N'-[3-(trifluoromethylsulfanyl)phenyl]methanimidamide
CID 20763508
1-fluoro-3-iodobenzene;1-iodo-3-(trifluoromethyl)benzene
CID 161082404
4-iodo-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene
CID 75530182
1,2-dimethyl-4-(trifluoromethylsulfanyl)benzene;ethane
CID 143144581

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-iodo-3-(trifluoromethylsulfanyl)benzene (CID 86811353) is 1-iodo-3-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-iodo-3-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-iodo-3-(trifluoromethylsulfanyl)benzene is FC(F)(F)Sc1cccc(I)c1.
What is the InChIKey of 1-iodo-3-(trifluoromethylsulfanyl)benzene?
The InChIKey is YJJROZDLYRTQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3IS/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1-4H.
What are the key properties of 1-iodo-3-(trifluoromethylsulfanyl)benzene?
1-iodo-3-(trifluoromethylsulfanyl)benzene has a molecular weight of 304.07 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 86811353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).