1-iodo-4,5-dimethoxy-2-(trifluoromethylsulfanyl)benzene

C9H8F3IO2S — CID 118852910

IUPAC1-iodo-4,5-dimethoxy-2-(trifluoromethylsulfanyl)benzene
SMILESCOc1cc(I)c(SC(F)(F)F)cc1OC
InChIInChI=1S/C9H8F3IO2S/c1-14-6-3-5(13)8(4-7(6)15-2)16-9(10,11)12/h3-4H,1-2H3
InChIKeyONIYLXGXIQQJJH-UHFFFAOYSA-N
MW364.13 g/mol
LogP3.92
Rot. Bonds3

About 1-iodo-4,5-dimethoxy-2-(trifluoromethylsulfanyl)benzene

1-iodo-4,5-dimethoxy-2-(trifluoromethylsulfanyl)benzene (PubChem CID 118852910) has the molecular formula C9H8F3IO2S and a molecular weight of 364.13 g/mol. Its IUPAC name is 1-iodo-4,5-dimethoxy-2-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-iodo-4,5-dimethoxy-2-(trifluoromethylsulfanyl)benzene
PubChem CID118852910
Molecular FormulaC9H8F3IO2S
Molecular Weight364.13 g/mol
Exact Mass363.92
IUPAC Name1-iodo-4,5-dimethoxy-2-(trifluoromethylsulfanyl)benzene
SMILESCOc1cc(I)c(SC(F)(F)F)cc1OC
InChIInChI=1S/C9H8F3IO2S/c1-14-6-3-5(13)8(4-7(6)15-2)16-9(10,11)12/h3-4H,1-2H3
InChIKeyONIYLXGXIQQJJH-UHFFFAOYSA-N
XLogP3.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.13
LogP ≤ 53.92
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

1-fluoro-2,4-dimethoxy-5-(trifluoromethylsulfanyl)benzene
CID 118807849
1-iodo-2-methoxy-4-nitrobenzene;2-methoxy-4-nitro-1-(trifluoromethylsulfanyl)benzene
CID 161045341
1,2-diiodo-4-methoxy-5-propan-2-yloxybenzene
CID 11189277
[3,4-dimethoxy-5-(trifluoromethylsulfanyl)phenyl]methanol
CID 68686622
2-bromo-1-[2-methoxy-6-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 170837867
1,5-dibromo-2-(difluoromethoxy)-4-(trifluoromethylsulfanyl)benzene
CID 118824768
1,5-diiodo-4,8-dimethoxynaphthalene
CID 11236006
2-methoxy-5-(trifluoromethylsulfanyl)aniline
CID 155258853
3,5-dimethoxy-2-(trifluoromethylsulfanyl)phenol
CID 170909713
2-tert-butylsulfanyl-4,5-dimethoxyaniline
CID 83008107
2-[3,4-dimethoxy-5-(trifluoromethylsulfanyl)phenyl]-N-methylethanamine
CID 169149528
(4,5-dimethoxy-2-methylphenyl) thiohypofluorite
CID 144923776

Frequently Asked Questions

What is the IUPAC name of 1-iodo-4,5-dimethoxy-2-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-iodo-4,5-dimethoxy-2-(trifluoromethylsulfanyl)benzene (CID 118852910) is 1-iodo-4,5-dimethoxy-2-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-iodo-4,5-dimethoxy-2-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-iodo-4,5-dimethoxy-2-(trifluoromethylsulfanyl)benzene is COc1cc(I)c(SC(F)(F)F)cc1OC.
What is the InChIKey of 1-iodo-4,5-dimethoxy-2-(trifluoromethylsulfanyl)benzene?
The InChIKey is ONIYLXGXIQQJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3IO2S/c1-14-6-3-5(13)8(4-7(6)15-2)16-9(10,11)12/h3-4H,1-2H3.
What are the key properties of 1-iodo-4,5-dimethoxy-2-(trifluoromethylsulfanyl)benzene?
1-iodo-4,5-dimethoxy-2-(trifluoromethylsulfanyl)benzene has a molecular weight of 364.13 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4,5-dimethoxy-2-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 118852910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).