4-iodo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene

C9H8F3IS — CID 90239783

IUPAC4-iodo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene
SMILESCc1ccc(I)cc1SCC(F)(F)F
InChIInChI=1S/C9H8F3IS/c1-6-2-3-7(13)4-8(6)14-5-9(10,11)12/h2-4H,5H2,1H3
InChIKeyRAIMCJCERHADGZ-UHFFFAOYSA-N
MW332.13 g/mol
LogP4.25
Rot. Bonds2

About 4-iodo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene

4-iodo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene (PubChem CID 90239783) has the molecular formula C9H8F3IS and a molecular weight of 332.13 g/mol. Its IUPAC name is 4-iodo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene.

Molecular Properties

Compound Name4-iodo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene
PubChem CID90239783
Molecular FormulaC9H8F3IS
Molecular Weight332.13 g/mol
Exact Mass331.93
IUPAC Name4-iodo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene
SMILESCc1ccc(I)cc1SCC(F)(F)F
InChIInChI=1S/C9H8F3IS/c1-6-2-3-7(13)4-8(6)14-5-9(10,11)12/h2-4H,5H2,1H3
InChIKeyRAIMCJCERHADGZ-UHFFFAOYSA-N
XLogP4.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.13
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene?
The IUPAC name of 4-iodo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene (CID 90239783) is 4-iodo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene.
What is the SMILES notation for 4-iodo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene?
The canonical SMILES for 4-iodo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene is Cc1ccc(I)cc1SCC(F)(F)F.
What is the InChIKey of 4-iodo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene?
The InChIKey is RAIMCJCERHADGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3IS/c1-6-2-3-7(13)4-8(6)14-5-9(10,11)12/h2-4H,5H2,1H3.
What are the key properties of 4-iodo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene?
4-iodo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene has a molecular weight of 332.13 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene is sourced from PubChem (CID 90239783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).