1-chloro-2-methylsulfanyl-3-(trifluoromethyl)benzene

C8H6ClF3S — CID 139343177

IUPAC1-chloro-2-methylsulfanyl-3-(trifluoromethyl)benzene
SMILESCSc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C8H6ClF3S/c1-13-7-5(8(10,11)12)3-2-4-6(7)9/h2-4H,1H3
InChIKeyZBGFVNQHYSNYIL-UHFFFAOYSA-N
MW226.65 g/mol
LogP4.08
Rot. Bonds1

About 1-chloro-2-methylsulfanyl-3-(trifluoromethyl)benzene

1-chloro-2-methylsulfanyl-3-(trifluoromethyl)benzene (PubChem CID 139343177) has the molecular formula C8H6ClF3S and a molecular weight of 226.65 g/mol. Its IUPAC name is 1-chloro-2-methylsulfanyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-chloro-2-methylsulfanyl-3-(trifluoromethyl)benzene
PubChem CID139343177
Molecular FormulaC8H6ClF3S
Molecular Weight226.65 g/mol
Exact Mass225.98
IUPAC Name1-chloro-2-methylsulfanyl-3-(trifluoromethyl)benzene
SMILESCSc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C8H6ClF3S/c1-13-7-5(8(10,11)12)3-2-4-6(7)9/h2-4H,1H3
InChIKeyZBGFVNQHYSNYIL-UHFFFAOYSA-N
XLogP4.08
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 ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methylsulfanyl-3-(trifluoromethyl)benzene?
The IUPAC name of 1-chloro-2-methylsulfanyl-3-(trifluoromethyl)benzene (CID 139343177) is 1-chloro-2-methylsulfanyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-chloro-2-methylsulfanyl-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-chloro-2-methylsulfanyl-3-(trifluoromethyl)benzene is CSc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of 1-chloro-2-methylsulfanyl-3-(trifluoromethyl)benzene?
The InChIKey is ZBGFVNQHYSNYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3S/c1-13-7-5(8(10,11)12)3-2-4-6(7)9/h2-4H,1H3.
What are the key properties of 1-chloro-2-methylsulfanyl-3-(trifluoromethyl)benzene?
1-chloro-2-methylsulfanyl-3-(trifluoromethyl)benzene has a molecular weight of 226.65 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methylsulfanyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 139343177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).