2-(trifluoromethoxy)ethylsulfanylbenzene

C9H9F3OS — CID 10513207

IUPAC2-(trifluoromethoxy)ethylsulfanylbenzene
SMILESFC(F)(F)OCCSc1ccccc1
InChIInChI=1S/C9H9F3OS/c10-9(11,12)13-6-7-14-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyFUJUHHBLPPWGSS-UHFFFAOYSA-N
MW222.23 g/mol
LogP3.32
Rot. Bonds4

About 2-(trifluoromethoxy)ethylsulfanylbenzene

2-(trifluoromethoxy)ethylsulfanylbenzene (PubChem CID 10513207) has the molecular formula C9H9F3OS and a molecular weight of 222.23 g/mol. Its IUPAC name is 2-(trifluoromethoxy)ethylsulfanylbenzene.

Molecular Properties

Compound Name2-(trifluoromethoxy)ethylsulfanylbenzene
PubChem CID10513207
Molecular FormulaC9H9F3OS
Molecular Weight222.23 g/mol
Exact Mass222.03
IUPAC Name2-(trifluoromethoxy)ethylsulfanylbenzene
SMILESFC(F)(F)OCCSc1ccccc1
InChIInChI=1S/C9H9F3OS/c10-9(11,12)13-6-7-14-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyFUJUHHBLPPWGSS-UHFFFAOYSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Phenylthio)ethanol
CID 69685
1,1,1-Trifluoro-3-(phenylsulfanyl)propan-2-one
CID 13537623
1-(Phenylthio)-2-propanol
CID 99788
S-Allylthiobenzene
CID 79180
[(Difluoromethyl)thio]benzene
CID 73752
(4-Fluorophenylthio)propan-2-one
CID 2737496
2-((Phenylsulfanyl)methyl)oxirane
CID 11094998
Ethyl Fluoro(phenylthio)acetate
CID 11148583
3-Fluoro-3-(((3-fluorophenyl)sulfinyl)methyl)oxetane
CID 129038015
Tetrahydro-2-(phenylthio)-2H-pyran
CID 89408
Acetic acid, difluoro(phenylthio)-, ethyl ester
CID 10775925
[(Tridecafluorohexyl)sulfanyl]benzene
CID 13213429

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethoxy)ethylsulfanylbenzene?
The IUPAC name of 2-(trifluoromethoxy)ethylsulfanylbenzene (CID 10513207) is 2-(trifluoromethoxy)ethylsulfanylbenzene.
What is the SMILES notation for 2-(trifluoromethoxy)ethylsulfanylbenzene?
The canonical SMILES for 2-(trifluoromethoxy)ethylsulfanylbenzene is FC(F)(F)OCCSc1ccccc1.
What is the InChIKey of 2-(trifluoromethoxy)ethylsulfanylbenzene?
The InChIKey is FUJUHHBLPPWGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3OS/c10-9(11,12)13-6-7-14-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 2-(trifluoromethoxy)ethylsulfanylbenzene?
2-(trifluoromethoxy)ethylsulfanylbenzene has a molecular weight of 222.23 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethoxy)ethylsulfanylbenzene is sourced from PubChem (CID 10513207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).