1-methyl-4-(trifluoromethylsulfanyl)benzene;molecular fluorine;hydrofluoride

C8H8F14S — CID 167649765

IUPAC1-methyl-4-(trifluoromethylsulfanyl)benzene;molecular fluorine;hydrofluoride
SMILESCc1ccc(SC(F)(F)F)cc1.F.FF.FF.FF.FF.FF
InChIInChI=1S/C8H7F3S.5F2.FH/c1-6-2-4-7(5-3-6)12-8(9,10)11;5*1-2;/h2-5H,1H3;;;;;;1H
InChIKeyQKCPVRBTDDQMQK-UHFFFAOYSA-N
MW402.19 g/mol
LogP7.96
Rot. Bonds1

About 1-methyl-4-(trifluoromethylsulfanyl)benzene;molecular fluorine;hydrofluoride

1-methyl-4-(trifluoromethylsulfanyl)benzene;molecular fluorine;hydrofluoride (PubChem CID 167649765) has the molecular formula C8H8F14S and a molecular weight of 402.19 g/mol. Its IUPAC name is 1-methyl-4-(trifluoromethylsulfanyl)benzene;molecular fluorine;hydrofluoride.

Molecular Properties

Compound Name1-methyl-4-(trifluoromethylsulfanyl)benzene;molecular fluorine;hydrofluoride
PubChem CID167649765
Molecular FormulaC8H8F14S
Molecular Weight402.19 g/mol
Exact Mass402.01
IUPAC Name1-methyl-4-(trifluoromethylsulfanyl)benzene;molecular fluorine;hydrofluoride
SMILESCc1ccc(SC(F)(F)F)cc1.F.FF.FF.FF.FF.FF
InChIInChI=1S/C8H7F3S.5F2.FH/c1-6-2-4-7(5-3-6)12-8(9,10)11;5*1-2;/h2-5H,1H3;;;;;;1H
InChIKeyQKCPVRBTDDQMQK-UHFFFAOYSA-N
XLogP7.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.19
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
CID 29273379
4-methyl-N'-[4-(trifluoromethylsulfanyl)benzoyl]benzohydrazide
CID 9086775
1,2,3,4,5,6-hexakis[4-(trifluoromethylsulfanyl)phenyl]benzene
CID 162534995
1-(2-bromo-1,1,2,2-tetrafluoroethyl)sulfanyl-4-methylbenzene
CID 12780692
2-methyl-5-[4-(trifluoromethylsulfanyl)phenyl]thiophene
CID 122547721
1-tert-butyl-4-(trifluoromethylsulfanyl)benzene
CID 138974007
1-prop-1-en-2-yl-4-(trifluoromethylsulfanyl)benzene
CID 67046987
1-[(2S)-1,1,2,3,3,3-hexafluoropropyl]sulfanyl-4-methylbenzene
CID 36688629
4-(trifluoromethylsulfanyl)aniline;hydrochloride
CID 71758701
1,2-dimethyl-4-(trifluoromethylsulfanyl)benzene;ethane
CID 143144581
4,6-dichloro-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine
CID 63612998
2-(4-methylphenyl)-4-(trifluoromethylsulfanyl)pyridine
CID 162412116

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(trifluoromethylsulfanyl)benzene;molecular fluorine;hydrofluoride?
The IUPAC name of 1-methyl-4-(trifluoromethylsulfanyl)benzene;molecular fluorine;hydrofluoride (CID 167649765) is 1-methyl-4-(trifluoromethylsulfanyl)benzene;molecular fluorine;hydrofluoride.
What is the SMILES notation for 1-methyl-4-(trifluoromethylsulfanyl)benzene;molecular fluorine;hydrofluoride?
The canonical SMILES for 1-methyl-4-(trifluoromethylsulfanyl)benzene;molecular fluorine;hydrofluoride is Cc1ccc(SC(F)(F)F)cc1.F.FF.FF.FF.FF.FF.
What is the InChIKey of 1-methyl-4-(trifluoromethylsulfanyl)benzene;molecular fluorine;hydrofluoride?
The InChIKey is QKCPVRBTDDQMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3S.5F2.FH/c1-6-2-4-7(5-3-6)12-8(9,10)11;5*1-2;/h2-5H,1H3;;;;;;1H.
What are the key properties of 1-methyl-4-(trifluoromethylsulfanyl)benzene;molecular fluorine;hydrofluoride?
1-methyl-4-(trifluoromethylsulfanyl)benzene;molecular fluorine;hydrofluoride has a molecular weight of 402.19 g/mol, XLogP of 7.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(trifluoromethylsulfanyl)benzene;molecular fluorine;hydrofluoride is sourced from PubChem (CID 167649765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).