1-chloro-3-[(2,4-difluorophenyl)methylsulfanyl]-5-fluorobenzene

C13H8ClF3S — CID 91657426

IUPAC1-chloro-3-[(2,4-difluorophenyl)methylsulfanyl]-5-fluorobenzene
SMILESFc1cc(Cl)cc(SCc2ccc(F)cc2F)c1
InChIInChI=1S/C13H8ClF3S/c14-9-3-11(16)5-12(4-9)18-7-8-1-2-10(15)6-13(8)17/h1-6H,7H2
InChIKeyPOHHZFQLSINVAT-UHFFFAOYSA-N
MW288.72 g/mol
LogP5.05
Rot. Bonds3

About 1-chloro-3-[(2,4-difluorophenyl)methylsulfanyl]-5-fluorobenzene

1-chloro-3-[(2,4-difluorophenyl)methylsulfanyl]-5-fluorobenzene (PubChem CID 91657426) has the molecular formula C13H8ClF3S and a molecular weight of 288.72 g/mol. Its IUPAC name is 1-chloro-3-[(2,4-difluorophenyl)methylsulfanyl]-5-fluorobenzene.

Molecular Properties

Compound Name1-chloro-3-[(2,4-difluorophenyl)methylsulfanyl]-5-fluorobenzene
PubChem CID91657426
Molecular FormulaC13H8ClF3S
Molecular Weight288.72 g/mol
Exact Mass288.00
IUPAC Name1-chloro-3-[(2,4-difluorophenyl)methylsulfanyl]-5-fluorobenzene
SMILESFc1cc(Cl)cc(SCc2ccc(F)cc2F)c1
InChIInChI=1S/C13H8ClF3S/c14-9-3-11(16)5-12(4-9)18-7-8-1-2-10(15)6-13(8)17/h1-6H,7H2
InChIKeyPOHHZFQLSINVAT-UHFFFAOYSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.72
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(2,4-difluorophenyl)methylsulfanyl]-5-fluorobenzene?
The IUPAC name of 1-chloro-3-[(2,4-difluorophenyl)methylsulfanyl]-5-fluorobenzene (CID 91657426) is 1-chloro-3-[(2,4-difluorophenyl)methylsulfanyl]-5-fluorobenzene.
What is the SMILES notation for 1-chloro-3-[(2,4-difluorophenyl)methylsulfanyl]-5-fluorobenzene?
The canonical SMILES for 1-chloro-3-[(2,4-difluorophenyl)methylsulfanyl]-5-fluorobenzene is Fc1cc(Cl)cc(SCc2ccc(F)cc2F)c1.
What is the InChIKey of 1-chloro-3-[(2,4-difluorophenyl)methylsulfanyl]-5-fluorobenzene?
The InChIKey is POHHZFQLSINVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3S/c14-9-3-11(16)5-12(4-9)18-7-8-1-2-10(15)6-13(8)17/h1-6H,7H2.
What are the key properties of 1-chloro-3-[(2,4-difluorophenyl)methylsulfanyl]-5-fluorobenzene?
1-chloro-3-[(2,4-difluorophenyl)methylsulfanyl]-5-fluorobenzene has a molecular weight of 288.72 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(2,4-difluorophenyl)methylsulfanyl]-5-fluorobenzene is sourced from PubChem (CID 91657426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).