1-(trifluoromethylsulfanyl)ethylbenzene

C9H9F3S — CID 138973823

IUPAC1-(trifluoromethylsulfanyl)ethylbenzene
SMILESCC(SC(F)(F)F)c1ccccc1
InChIInChI=1S/C9H9F3S/c1-7(13-9(10,11)12)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyFBRZFVVYVUKQJM-UHFFFAOYSA-N
MW206.23 g/mol
LogP4.00
Rot. Bonds2

About 1-(trifluoromethylsulfanyl)ethylbenzene

1-(trifluoromethylsulfanyl)ethylbenzene (PubChem CID 138973823) has the molecular formula C9H9F3S and a molecular weight of 206.23 g/mol. Its IUPAC name is 1-(trifluoromethylsulfanyl)ethylbenzene.

Molecular Properties

Compound Name1-(trifluoromethylsulfanyl)ethylbenzene
PubChem CID138973823
Molecular FormulaC9H9F3S
Molecular Weight206.23 g/mol
Exact Mass206.04
IUPAC Name1-(trifluoromethylsulfanyl)ethylbenzene
SMILESCC(SC(F)(F)F)c1ccccc1
InChIInChI=1S/C9H9F3S/c1-7(13-9(10,11)12)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyFBRZFVVYVUKQJM-UHFFFAOYSA-N
XLogP4.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Benzyl Thiocyanate
CID 18170
Dibenzyl sulfide
CID 10867
Benzyl methyl disulfide
CID 12779
1-Phenylethanethiol
CID 141850
2-Phenylethanethiol
CID 78126
Benzyl methyl sulfide
CID 13016
3-Phenylpropane-1-thiol
CID 90596
alpha-(Methylsulphinyl)toluene
CID 69991
Benzyl Chloromethyl Sulfide
CID 319930
1,1,1-Trifluoro-3-[(2-phenylethyl)sulfanyl]propan-2-one
CID 44569911
2-Methyl-2-phenyl-1,3-dithiolane
CID 21992
Allyl(benzyl)sulfide
CID 232030

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfanyl)ethylbenzene?
The IUPAC name of 1-(trifluoromethylsulfanyl)ethylbenzene (CID 138973823) is 1-(trifluoromethylsulfanyl)ethylbenzene.
What is the SMILES notation for 1-(trifluoromethylsulfanyl)ethylbenzene?
The canonical SMILES for 1-(trifluoromethylsulfanyl)ethylbenzene is CC(SC(F)(F)F)c1ccccc1.
What is the InChIKey of 1-(trifluoromethylsulfanyl)ethylbenzene?
The InChIKey is FBRZFVVYVUKQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3S/c1-7(13-9(10,11)12)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 1-(trifluoromethylsulfanyl)ethylbenzene?
1-(trifluoromethylsulfanyl)ethylbenzene has a molecular weight of 206.23 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfanyl)ethylbenzene is sourced from PubChem (CID 138973823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).