2-chloro-1-methyl-4-(trifluoromethylsulfanyl)benzene

C8H6ClF3S — CID 15055847

IUPAC2-chloro-1-methyl-4-(trifluoromethylsulfanyl)benzene
SMILESCc1ccc(SC(F)(F)F)cc1Cl
InChIInChI=1S/C8H6ClF3S/c1-5-2-3-6(4-7(5)9)13-8(10,11)12/h2-4H,1H3
InChIKeyDGLMABHOKVMWGL-UHFFFAOYSA-N
MW226.65 g/mol
LogP4.26
Rot. Bonds1

About 2-chloro-1-methyl-4-(trifluoromethylsulfanyl)benzene

2-chloro-1-methyl-4-(trifluoromethylsulfanyl)benzene (PubChem CID 15055847) has the molecular formula C8H6ClF3S and a molecular weight of 226.65 g/mol. Its IUPAC name is 2-chloro-1-methyl-4-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name2-chloro-1-methyl-4-(trifluoromethylsulfanyl)benzene
PubChem CID15055847
Molecular FormulaC8H6ClF3S
Molecular Weight226.65 g/mol
Exact Mass225.98
IUPAC Name2-chloro-1-methyl-4-(trifluoromethylsulfanyl)benzene
SMILESCc1ccc(SC(F)(F)F)cc1Cl
InChIInChI=1S/C8H6ClF3S/c1-5-2-3-6(4-7(5)9)13-8(10,11)12/h2-4H,1H3
InChIKeyDGLMABHOKVMWGL-UHFFFAOYSA-N
XLogP4.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.65
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methyl-4-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 2-chloro-1-methyl-4-(trifluoromethylsulfanyl)benzene (CID 15055847) is 2-chloro-1-methyl-4-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 2-chloro-1-methyl-4-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 2-chloro-1-methyl-4-(trifluoromethylsulfanyl)benzene is Cc1ccc(SC(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-1-methyl-4-(trifluoromethylsulfanyl)benzene?
The InChIKey is DGLMABHOKVMWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3S/c1-5-2-3-6(4-7(5)9)13-8(10,11)12/h2-4H,1H3.
What are the key properties of 2-chloro-1-methyl-4-(trifluoromethylsulfanyl)benzene?
2-chloro-1-methyl-4-(trifluoromethylsulfanyl)benzene has a molecular weight of 226.65 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methyl-4-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 15055847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).