trifluoromethylsulfanylbenzene;hydrate

C7H7F3OS — CID 174995188

IUPACtrifluoromethylsulfanylbenzene;hydrate
SMILESFC(F)(F)Sc1ccccc1.O
InChIInChI=1S/C7H5F3S.H2O/c8-7(9,10)11-6-4-2-1-3-5-6;/h1-5H;1H2
InChIKeyVTGXFKVQLNNTJU-UHFFFAOYSA-N
MW196.19 g/mol
LogP2.47
Rot. Bonds1

About trifluoromethylsulfanylbenzene;hydrate

trifluoromethylsulfanylbenzene;hydrate (PubChem CID 174995188) has the molecular formula C7H7F3OS and a molecular weight of 196.19 g/mol. Its IUPAC name is trifluoromethylsulfanylbenzene;hydrate.

Molecular Properties

Compound Nametrifluoromethylsulfanylbenzene;hydrate
PubChem CID174995188
Molecular FormulaC7H7F3OS
Molecular Weight196.19 g/mol
Exact Mass196.02
IUPAC Nametrifluoromethylsulfanylbenzene;hydrate
SMILESFC(F)(F)Sc1ccccc1.O
InChIInChI=1S/C7H5F3S.H2O/c8-7(9,10)11-6-4-2-1-3-5-6;/h1-5H;1H2
InChIKeyVTGXFKVQLNNTJU-UHFFFAOYSA-N
XLogP2.47
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.19
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2-bromo-1,1,2,2-tetrafluoroethyl)sulfanylbenzene
CID 12780693
magnesium;trifluoromethylsulfanylbenzene;chloride
CID 150426233
1,2-bis(trifluoromethylsulfanyl)benzene
CID 90684724
1,2,3,4,5,6-hexakis[4-(trifluoromethylsulfanyl)phenyl]benzene
CID 162534995
1-iodo-3-(trifluoromethylsulfanyl)benzene
CID 86811353
1-tert-butyl-4-(trifluoromethylsulfanyl)benzene
CID 138974007
4-(trifluoromethylsulfanyl)aniline;hydrochloride
CID 71758701
2-phenyl-1-[4-(trifluoromethylsulfanyl)phenyl]ethanone
CID 146008554
1-(2-phenoxyethyl)-4-(trifluoromethylsulfanyl)benzene
CID 71232059
3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile
CID 169483869
sodium 3-(trifluoromethylsulfanyl)phenolate
CID 23722271
1,1,1-trifluoro-3,3,3-tris(phenylsulfanyl)propan-2-one
CID 71347290

Frequently Asked Questions

What is the IUPAC name of trifluoromethylsulfanylbenzene;hydrate?
The IUPAC name of trifluoromethylsulfanylbenzene;hydrate (CID 174995188) is trifluoromethylsulfanylbenzene;hydrate.
What is the SMILES notation for trifluoromethylsulfanylbenzene;hydrate?
The canonical SMILES for trifluoromethylsulfanylbenzene;hydrate is FC(F)(F)Sc1ccccc1.O.
What is the InChIKey of trifluoromethylsulfanylbenzene;hydrate?
The InChIKey is VTGXFKVQLNNTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3S.H2O/c8-7(9,10)11-6-4-2-1-3-5-6;/h1-5H;1H2.
What are the key properties of trifluoromethylsulfanylbenzene;hydrate?
trifluoromethylsulfanylbenzene;hydrate has a molecular weight of 196.19 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethylsulfanylbenzene;hydrate is sourced from PubChem (CID 174995188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).