1-chloro-4-(1-fluoro-1-phenylsulfanylethyl)benzene

C14H12ClFS — CID 86194215

IUPAC1-chloro-4-(1-fluoro-1-phenylsulfanylethyl)benzene
SMILESCC(F)(Sc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClFS/c1-14(16,11-7-9-12(15)10-8-11)17-13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyATSRRAPPRONBRZ-UHFFFAOYSA-N
MW266.77 g/mol
LogP5.27
Rot. Bonds3

About 1-chloro-4-(1-fluoro-1-phenylsulfanylethyl)benzene

1-chloro-4-(1-fluoro-1-phenylsulfanylethyl)benzene (PubChem CID 86194215) has the molecular formula C14H12ClFS and a molecular weight of 266.77 g/mol. Its IUPAC name is 1-chloro-4-(1-fluoro-1-phenylsulfanylethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(1-fluoro-1-phenylsulfanylethyl)benzene
PubChem CID86194215
Molecular FormulaC14H12ClFS
Molecular Weight266.77 g/mol
Exact Mass266.03
IUPAC Name1-chloro-4-(1-fluoro-1-phenylsulfanylethyl)benzene
SMILESCC(F)(Sc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClFS/c1-14(16,11-7-9-12(15)10-8-11)17-13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyATSRRAPPRONBRZ-UHFFFAOYSA-N
XLogP5.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.77
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(1-fluoro-1-phenylsulfanylethyl)benzene?
The IUPAC name of 1-chloro-4-(1-fluoro-1-phenylsulfanylethyl)benzene (CID 86194215) is 1-chloro-4-(1-fluoro-1-phenylsulfanylethyl)benzene.
What is the SMILES notation for 1-chloro-4-(1-fluoro-1-phenylsulfanylethyl)benzene?
The canonical SMILES for 1-chloro-4-(1-fluoro-1-phenylsulfanylethyl)benzene is CC(F)(Sc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(1-fluoro-1-phenylsulfanylethyl)benzene?
The InChIKey is ATSRRAPPRONBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFS/c1-14(16,11-7-9-12(15)10-8-11)17-13-5-3-2-4-6-13/h2-10H,1H3.
What are the key properties of 1-chloro-4-(1-fluoro-1-phenylsulfanylethyl)benzene?
1-chloro-4-(1-fluoro-1-phenylsulfanylethyl)benzene has a molecular weight of 266.77 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1-fluoro-1-phenylsulfanylethyl)benzene is sourced from PubChem (CID 86194215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).