1,2-dimethyl-3-(trifluoromethylsulfanyl)benzene

C9H9F3S — CID 118068050

IUPAC1,2-dimethyl-3-(trifluoromethylsulfanyl)benzene
SMILESCc1cccc(SC(F)(F)F)c1C
InChIInChI=1S/C9H9F3S/c1-6-4-3-5-8(7(6)2)13-9(10,11)12/h3-5H,1-2H3
InChIKeyQMHSFVLEPIQSNA-UHFFFAOYSA-N
MW206.23 g/mol
LogP3.92
Rot. Bonds1

About 1,2-dimethyl-3-(trifluoromethylsulfanyl)benzene

1,2-dimethyl-3-(trifluoromethylsulfanyl)benzene (PubChem CID 118068050) has the molecular formula C9H9F3S and a molecular weight of 206.23 g/mol. Its IUPAC name is 1,2-dimethyl-3-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1,2-dimethyl-3-(trifluoromethylsulfanyl)benzene
PubChem CID118068050
Molecular FormulaC9H9F3S
Molecular Weight206.23 g/mol
Exact Mass206.04
IUPAC Name1,2-dimethyl-3-(trifluoromethylsulfanyl)benzene
SMILESCc1cccc(SC(F)(F)F)c1C
InChIInChI=1S/C9H9F3S/c1-6-4-3-5-8(7(6)2)13-9(10,11)12/h3-5H,1-2H3
InChIKeyQMHSFVLEPIQSNA-UHFFFAOYSA-N
XLogP3.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1,2-dimethyl-3-(trifluoromethylsulfanyl)benzene (CID 118068050) is 1,2-dimethyl-3-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1,2-dimethyl-3-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1,2-dimethyl-3-(trifluoromethylsulfanyl)benzene is Cc1cccc(SC(F)(F)F)c1C.
What is the InChIKey of 1,2-dimethyl-3-(trifluoromethylsulfanyl)benzene?
The InChIKey is QMHSFVLEPIQSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3S/c1-6-4-3-5-8(7(6)2)13-9(10,11)12/h3-5H,1-2H3.
What are the key properties of 1,2-dimethyl-3-(trifluoromethylsulfanyl)benzene?
1,2-dimethyl-3-(trifluoromethylsulfanyl)benzene has a molecular weight of 206.23 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 118068050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).