1-chloro-4-[(4-fluorophenyl)methylsulfanyl]-2,5-dimethylbenzene

C15H14ClFS — CID 2732444

IUPAC1-chloro-4-[(4-fluorophenyl)methylsulfanyl]-2,5-dimethylbenzene
SMILESCc1cc(SCc2ccc(F)cc2)c(C)cc1Cl
InChIInChI=1S/C15H14ClFS/c1-10-8-15(11(2)7-14(10)16)18-9-12-3-5-13(17)6-4-12/h3-8H,9H2,1-2H3
InChIKeyNWKBYIRXDQRQRY-UHFFFAOYSA-N
MW280.80 g/mol
LogP5.39
Rot. Bonds3

About 1-chloro-4-[(4-fluorophenyl)methylsulfanyl]-2,5-dimethylbenzene

1-chloro-4-[(4-fluorophenyl)methylsulfanyl]-2,5-dimethylbenzene (PubChem CID 2732444) has the molecular formula C15H14ClFS and a molecular weight of 280.80 g/mol. Its IUPAC name is 1-chloro-4-[(4-fluorophenyl)methylsulfanyl]-2,5-dimethylbenzene.

Molecular Properties

Compound Name1-chloro-4-[(4-fluorophenyl)methylsulfanyl]-2,5-dimethylbenzene
PubChem CID2732444
Molecular FormulaC15H14ClFS
Molecular Weight280.80 g/mol
Exact Mass280.05
IUPAC Name1-chloro-4-[(4-fluorophenyl)methylsulfanyl]-2,5-dimethylbenzene
SMILESCc1cc(SCc2ccc(F)cc2)c(C)cc1Cl
InChIInChI=1S/C15H14ClFS/c1-10-8-15(11(2)7-14(10)16)18-9-12-3-5-13(17)6-4-12/h3-8H,9H2,1-2H3
InChIKeyNWKBYIRXDQRQRY-UHFFFAOYSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.80
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(4-fluorophenyl)methylsulfanyl]-2,5-dimethylbenzene?
The IUPAC name of 1-chloro-4-[(4-fluorophenyl)methylsulfanyl]-2,5-dimethylbenzene (CID 2732444) is 1-chloro-4-[(4-fluorophenyl)methylsulfanyl]-2,5-dimethylbenzene.
What is the SMILES notation for 1-chloro-4-[(4-fluorophenyl)methylsulfanyl]-2,5-dimethylbenzene?
The canonical SMILES for 1-chloro-4-[(4-fluorophenyl)methylsulfanyl]-2,5-dimethylbenzene is Cc1cc(SCc2ccc(F)cc2)c(C)cc1Cl.
What is the InChIKey of 1-chloro-4-[(4-fluorophenyl)methylsulfanyl]-2,5-dimethylbenzene?
The InChIKey is NWKBYIRXDQRQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFS/c1-10-8-15(11(2)7-14(10)16)18-9-12-3-5-13(17)6-4-12/h3-8H,9H2,1-2H3.
What are the key properties of 1-chloro-4-[(4-fluorophenyl)methylsulfanyl]-2,5-dimethylbenzene?
1-chloro-4-[(4-fluorophenyl)methylsulfanyl]-2,5-dimethylbenzene has a molecular weight of 280.80 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(4-fluorophenyl)methylsulfanyl]-2,5-dimethylbenzene is sourced from PubChem (CID 2732444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).