2-ethylsulfanyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-triene

C8H8F3IS — CID 142745552

IUPAC2-ethylsulfanyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-triene
SMILESCCSC1=IC=CC(C(F)(F)F)=C1
InChIInChI=1S/C8H8F3IS/c1-2-13-7-5-6(3-4-12-7)8(9,10)11/h3-5H,2H2,1H3
InChIKeyCGJGQZCORZVGTF-UHFFFAOYSA-N
MW320.12 g/mol
LogP3.86
Rot. Bonds2

About 2-ethylsulfanyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-triene

2-ethylsulfanyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-triene (PubChem CID 142745552) has the molecular formula C8H8F3IS and a molecular weight of 320.12 g/mol. Its IUPAC name is 2-ethylsulfanyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-triene.

Molecular Properties

Compound Name2-ethylsulfanyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-triene
PubChem CID142745552
Molecular FormulaC8H8F3IS
Molecular Weight320.12 g/mol
Exact Mass319.93
IUPAC Name2-ethylsulfanyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-triene
SMILESCCSC1=IC=CC(C(F)(F)F)=C1
InChIInChI=1S/C8H8F3IS/c1-2-13-7-5-6(3-4-12-7)8(9,10)11/h3-5H,2H2,1H3
InChIKeyCGJGQZCORZVGTF-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.12
LogP ≤ 53.86
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

(3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene;ethene
CID 143267537
Ethane;2-iodo-1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene-5-ide;yttrium
CID 161975979
(3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene
CID 143267538
4-(2,2-Difluoroethylsulfanyl)-2-iodo-1-methylbenzene-5-ide;ethane;tungsten;yttrium
CID 159303831

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-triene?
The IUPAC name of 2-ethylsulfanyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-triene (CID 142745552) is 2-ethylsulfanyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-triene.
What is the SMILES notation for 2-ethylsulfanyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-triene?
The canonical SMILES for 2-ethylsulfanyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-triene is CCSC1=IC=CC(C(F)(F)F)=C1.
What is the InChIKey of 2-ethylsulfanyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-triene?
The InChIKey is CGJGQZCORZVGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3IS/c1-2-13-7-5-6(3-4-12-7)8(9,10)11/h3-5H,2H2,1H3.
What are the key properties of 2-ethylsulfanyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-triene?
2-ethylsulfanyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-triene has a molecular weight of 320.12 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-triene is sourced from PubChem (CID 142745552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).