1,4-dichloro-2-methyl-3-(trifluoromethylsulfanyl)benzene

C8H5Cl2F3S — CID 130786886

IUPAC1,4-dichloro-2-methyl-3-(trifluoromethylsulfanyl)benzene
SMILESCc1c(Cl)ccc(Cl)c1SC(F)(F)F
InChIInChI=1S/C8H5Cl2F3S/c1-4-5(9)2-3-6(10)7(4)14-8(11,12)13/h2-3H,1H3
InChIKeyFLSUROREYIXBMF-UHFFFAOYSA-N
MW261.10 g/mol
LogP4.91
Rot. Bonds1

About 1,4-dichloro-2-methyl-3-(trifluoromethylsulfanyl)benzene

1,4-dichloro-2-methyl-3-(trifluoromethylsulfanyl)benzene (PubChem CID 130786886) has the molecular formula C8H5Cl2F3S and a molecular weight of 261.10 g/mol. Its IUPAC name is 1,4-dichloro-2-methyl-3-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1,4-dichloro-2-methyl-3-(trifluoromethylsulfanyl)benzene
PubChem CID130786886
Molecular FormulaC8H5Cl2F3S
Molecular Weight261.10 g/mol
Exact Mass259.94
IUPAC Name1,4-dichloro-2-methyl-3-(trifluoromethylsulfanyl)benzene
SMILESCc1c(Cl)ccc(Cl)c1SC(F)(F)F
InChIInChI=1S/C8H5Cl2F3S/c1-4-5(9)2-3-6(10)7(4)14-8(11,12)13/h2-3H,1H3
InChIKeyFLSUROREYIXBMF-UHFFFAOYSA-N
XLogP4.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.10
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-2-methyl-3-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1,4-dichloro-2-methyl-3-(trifluoromethylsulfanyl)benzene (CID 130786886) is 1,4-dichloro-2-methyl-3-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1,4-dichloro-2-methyl-3-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1,4-dichloro-2-methyl-3-(trifluoromethylsulfanyl)benzene is Cc1c(Cl)ccc(Cl)c1SC(F)(F)F.
What is the InChIKey of 1,4-dichloro-2-methyl-3-(trifluoromethylsulfanyl)benzene?
The InChIKey is FLSUROREYIXBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2F3S/c1-4-5(9)2-3-6(10)7(4)14-8(11,12)13/h2-3H,1H3.
What are the key properties of 1,4-dichloro-2-methyl-3-(trifluoromethylsulfanyl)benzene?
1,4-dichloro-2-methyl-3-(trifluoromethylsulfanyl)benzene has a molecular weight of 261.10 g/mol, XLogP of 4.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-2-methyl-3-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 130786886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).