1,2,3,4,5-pentafluoro-6-(2,2,2-trifluoroethylsulfanylmethyl)benzene

C9H4F8S — CID 87128446

IUPAC1,2,3,4,5-pentafluoro-6-(2,2,2-trifluoroethylsulfanylmethyl)benzene
SMILESFc1c(F)c(F)c(CSCC(F)(F)F)c(F)c1F
InChIInChI=1S/C9H4F8S/c10-4-3(1-18-2-9(15,16)17)5(11)7(13)8(14)6(4)12/h1-2H2
InChIKeyLDBOEKKEEVMOOS-UHFFFAOYSA-N
MW296.18 g/mol
LogP4.18
Rot. Bonds3

About 1,2,3,4,5-pentafluoro-6-(2,2,2-trifluoroethylsulfanylmethyl)benzene

1,2,3,4,5-pentafluoro-6-(2,2,2-trifluoroethylsulfanylmethyl)benzene (PubChem CID 87128446) has the molecular formula C9H4F8S and a molecular weight of 296.18 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-(2,2,2-trifluoroethylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-(2,2,2-trifluoroethylsulfanylmethyl)benzene
PubChem CID87128446
Molecular FormulaC9H4F8S
Molecular Weight296.18 g/mol
Exact Mass295.99
IUPAC Name1,2,3,4,5-pentafluoro-6-(2,2,2-trifluoroethylsulfanylmethyl)benzene
SMILESFc1c(F)c(F)c(CSCC(F)(F)F)c(F)c1F
InChIInChI=1S/C9H4F8S/c10-4-3(1-18-2-9(15,16)17)5(11)7(13)8(14)6(4)12/h1-2H2
InChIKeyLDBOEKKEEVMOOS-UHFFFAOYSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethylpropylsulfanylmethyl)-2,3,5,6-tetrafluoro-4-methylbenzene
CID 158109063
1-(ethylsulfanylmethyl)-2,3,4,5,6-pentafluorobenzene
CID 87154343
1,2,3,4,5-pentafluoro-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyloxysulfanylmethyl]benzene
CID 174586735
bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]methanethione
CID 132601048
CID 159997610
CID 159997610
1,2,3,4,5-pentafluoro-6-[(2,3,5,6-tetrafluorophenyl)methyl]benzene
CID 158676159
[amino-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]methylidene]-dimethylazanium
CID 134110625
(2,3,4,5,6-pentafluorophenyl)methyl N,N-dimethylcarbamodithioate
CID 71371301
1,2,3,4,5-pentafluoro-6-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]sulfanylpropyl]benzene
CID 87128445
1-(2,2,2-trifluoroethylsulfanyl)propan-2-amine
CID 66219470
3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butan-1-amine
CID 66228124
1-ethyl-2,3,4,5,6-pentafluorobenzene;2,2,2-trifluoroacetaldehyde
CID 144618300

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-(2,2,2-trifluoroethylsulfanylmethyl)benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-(2,2,2-trifluoroethylsulfanylmethyl)benzene (CID 87128446) is 1,2,3,4,5-pentafluoro-6-(2,2,2-trifluoroethylsulfanylmethyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-(2,2,2-trifluoroethylsulfanylmethyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-(2,2,2-trifluoroethylsulfanylmethyl)benzene is Fc1c(F)c(F)c(CSCC(F)(F)F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-(2,2,2-trifluoroethylsulfanylmethyl)benzene?
The InChIKey is LDBOEKKEEVMOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F8S/c10-4-3(1-18-2-9(15,16)17)5(11)7(13)8(14)6(4)12/h1-2H2.
What are the key properties of 1,2,3,4,5-pentafluoro-6-(2,2,2-trifluoroethylsulfanylmethyl)benzene?
1,2,3,4,5-pentafluoro-6-(2,2,2-trifluoroethylsulfanylmethyl)benzene has a molecular weight of 296.18 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-(2,2,2-trifluoroethylsulfanylmethyl)benzene is sourced from PubChem (CID 87128446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).