1-fluoro-4-[(E)-2-(trifluoromethylsulfanyl)ethenyl]benzene

C9H6F4S — CID 102585436

IUPAC1-fluoro-4-[(E)-2-(trifluoromethylsulfanyl)ethenyl]benzene
SMILESFc1ccc(/C=C/SC(F)(F)F)cc1
InChIInChI=1S/C9H6F4S/c10-8-3-1-7(2-4-8)5-6-14-9(11,12)13/h1-6H/b6-5+
InChIKeyMRFAKLNEJRSQJW-AATRIKPKSA-N
MW222.21 g/mol
LogP4.05
Rot. Bonds2

About 1-fluoro-4-[(E)-2-(trifluoromethylsulfanyl)ethenyl]benzene

1-fluoro-4-[(E)-2-(trifluoromethylsulfanyl)ethenyl]benzene (PubChem CID 102585436) has the molecular formula C9H6F4S and a molecular weight of 222.21 g/mol. Its IUPAC name is 1-fluoro-4-[(E)-2-(trifluoromethylsulfanyl)ethenyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[(E)-2-(trifluoromethylsulfanyl)ethenyl]benzene
PubChem CID102585436
Molecular FormulaC9H6F4S
Molecular Weight222.21 g/mol
Exact Mass222.01
IUPAC Name1-fluoro-4-[(E)-2-(trifluoromethylsulfanyl)ethenyl]benzene
SMILESFc1ccc(/C=C/SC(F)(F)F)cc1
InChIInChI=1S/C9H6F4S/c10-8-3-1-7(2-4-8)5-6-14-9(11,12)13/h1-6H/b6-5+
InChIKeyMRFAKLNEJRSQJW-AATRIKPKSA-N
XLogP4.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[(E)-2-(trifluoromethylsulfanyl)ethenyl]benzene?
The IUPAC name of 1-fluoro-4-[(E)-2-(trifluoromethylsulfanyl)ethenyl]benzene (CID 102585436) is 1-fluoro-4-[(E)-2-(trifluoromethylsulfanyl)ethenyl]benzene.
What is the SMILES notation for 1-fluoro-4-[(E)-2-(trifluoromethylsulfanyl)ethenyl]benzene?
The canonical SMILES for 1-fluoro-4-[(E)-2-(trifluoromethylsulfanyl)ethenyl]benzene is Fc1ccc(/C=C/SC(F)(F)F)cc1.
What is the InChIKey of 1-fluoro-4-[(E)-2-(trifluoromethylsulfanyl)ethenyl]benzene?
The InChIKey is MRFAKLNEJRSQJW-AATRIKPKSA-N. The full InChI is InChI=1S/C9H6F4S/c10-8-3-1-7(2-4-8)5-6-14-9(11,12)13/h1-6H/b6-5+.
What are the key properties of 1-fluoro-4-[(E)-2-(trifluoromethylsulfanyl)ethenyl]benzene?
1-fluoro-4-[(E)-2-(trifluoromethylsulfanyl)ethenyl]benzene has a molecular weight of 222.21 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[(E)-2-(trifluoromethylsulfanyl)ethenyl]benzene is sourced from PubChem (CID 102585436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).