1,3,5-trichloro-2-[(4-fluorophenyl)methylsulfanyl]benzene

C13H8Cl3FS — CID 134954516

IUPAC1,3,5-trichloro-2-[(4-fluorophenyl)methylsulfanyl]benzene
SMILESFc1ccc(CSc2c(Cl)cc(Cl)cc2Cl)cc1
InChIInChI=1S/C13H8Cl3FS/c14-9-5-11(15)13(12(16)6-9)18-7-8-1-3-10(17)4-2-8/h1-6H,7H2
InChIKeyJPVUGGSXRRDFJC-UHFFFAOYSA-N
MW321.63 g/mol
LogP6.08
Rot. Bonds3

About 1,3,5-trichloro-2-[(4-fluorophenyl)methylsulfanyl]benzene

1,3,5-trichloro-2-[(4-fluorophenyl)methylsulfanyl]benzene (PubChem CID 134954516) has the molecular formula C13H8Cl3FS and a molecular weight of 321.63 g/mol. Its IUPAC name is 1,3,5-trichloro-2-[(4-fluorophenyl)methylsulfanyl]benzene.

Molecular Properties

Compound Name1,3,5-trichloro-2-[(4-fluorophenyl)methylsulfanyl]benzene
PubChem CID134954516
Molecular FormulaC13H8Cl3FS
Molecular Weight321.63 g/mol
Exact Mass319.94
IUPAC Name1,3,5-trichloro-2-[(4-fluorophenyl)methylsulfanyl]benzene
SMILESFc1ccc(CSc2c(Cl)cc(Cl)cc2Cl)cc1
InChIInChI=1S/C13H8Cl3FS/c14-9-5-11(15)13(12(16)6-9)18-7-8-1-3-10(17)4-2-8/h1-6H,7H2
InChIKeyJPVUGGSXRRDFJC-UHFFFAOYSA-N
XLogP6.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.63
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trichloro-2-[(4-fluorophenyl)methylsulfanyl]benzene?
The IUPAC name of 1,3,5-trichloro-2-[(4-fluorophenyl)methylsulfanyl]benzene (CID 134954516) is 1,3,5-trichloro-2-[(4-fluorophenyl)methylsulfanyl]benzene.
What is the SMILES notation for 1,3,5-trichloro-2-[(4-fluorophenyl)methylsulfanyl]benzene?
The canonical SMILES for 1,3,5-trichloro-2-[(4-fluorophenyl)methylsulfanyl]benzene is Fc1ccc(CSc2c(Cl)cc(Cl)cc2Cl)cc1.
What is the InChIKey of 1,3,5-trichloro-2-[(4-fluorophenyl)methylsulfanyl]benzene?
The InChIKey is JPVUGGSXRRDFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3FS/c14-9-5-11(15)13(12(16)6-9)18-7-8-1-3-10(17)4-2-8/h1-6H,7H2.
What are the key properties of 1,3,5-trichloro-2-[(4-fluorophenyl)methylsulfanyl]benzene?
1,3,5-trichloro-2-[(4-fluorophenyl)methylsulfanyl]benzene has a molecular weight of 321.63 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trichloro-2-[(4-fluorophenyl)methylsulfanyl]benzene is sourced from PubChem (CID 134954516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).