1-methyl-2-(trifluoromethylsulfanyl)benzene

C8H7F3S — CID 13446340

IUPAC1-methyl-2-(trifluoromethylsulfanyl)benzene
SMILESCc1ccccc1SC(F)(F)F
InChIInChI=1S/C8H7F3S/c1-6-4-2-3-5-7(6)12-8(9,10)11/h2-5H,1H3
InChIKeyLDOBUJQKSMQKPK-UHFFFAOYSA-N
MW192.21 g/mol
LogP3.61
Rot. Bonds1

About 1-methyl-2-(trifluoromethylsulfanyl)benzene

1-methyl-2-(trifluoromethylsulfanyl)benzene (PubChem CID 13446340) has the molecular formula C8H7F3S and a molecular weight of 192.21 g/mol. Its IUPAC name is 1-methyl-2-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-methyl-2-(trifluoromethylsulfanyl)benzene
PubChem CID13446340
Molecular FormulaC8H7F3S
Molecular Weight192.21 g/mol
Exact Mass192.02
IUPAC Name1-methyl-2-(trifluoromethylsulfanyl)benzene
SMILESCc1ccccc1SC(F)(F)F
InChIInChI=1S/C8H7F3S/c1-6-4-2-3-5-7(6)12-8(9,10)11/h2-5H,1H3
InChIKeyLDOBUJQKSMQKPK-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Benzene, 1-methyl-4-(methylthio)-
CID 69334
Benzene, 1-methyl-3-(methylthio)-
CID 21005
Benzene, 1-methyl-2-(phenylthio)-
CID 139652
1-Methyl-2-(methylsulfanyl)benzene
CID 259743
2,6-Dimethylthioanisole
CID 525338
2,4-Dimethylthioanisole
CID 305841
1-Ethynyl-2-(methylsulfanyl)benzene
CID 590249
4-(Trifluoromethylthio)benzyl bromide
CID 2777882
2-(Trifluoromethyl)benzenethiol
CID 2777889
4-(Trifluoromethylthio)toluene
CID 2777908
4-[(Trifluoroacetyl)thio]toluene
CID 2782430
(((Difluoromethyl)sulfanyl)methyl)benzene
CID 11557371

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-methyl-2-(trifluoromethylsulfanyl)benzene (CID 13446340) is 1-methyl-2-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-methyl-2-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-methyl-2-(trifluoromethylsulfanyl)benzene is Cc1ccccc1SC(F)(F)F.
What is the InChIKey of 1-methyl-2-(trifluoromethylsulfanyl)benzene?
The InChIKey is LDOBUJQKSMQKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3S/c1-6-4-2-3-5-7(6)12-8(9,10)11/h2-5H,1H3.
What are the key properties of 1-methyl-2-(trifluoromethylsulfanyl)benzene?
1-methyl-2-(trifluoromethylsulfanyl)benzene has a molecular weight of 192.21 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 13446340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).