1-chloro-4-[5-[3-(4-fluorophenyl)sulfanylphenyl]-2-methylpentan-2-yl]benzene

C24H24ClFS — CID 21269887

IUPAC1-chloro-4-[5-[3-(4-fluorophenyl)sulfanylphenyl]-2-methylpentan-2-yl]benzene
SMILESCC(C)(CCCc1cccc(Sc2ccc(F)cc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C24H24ClFS/c1-24(2,19-8-10-20(25)11-9-19)16-4-6-18-5-3-7-23(17-18)27-22-14-12-21(26)13-15-22/h3,5,7-15,17H,4,6,16H2,1-2H3
InChIKeyLUNIXBSZZLEYDH-UHFFFAOYSA-N
MW398.97 g/mol
LogP7.93
Rot. Bonds7

About 1-chloro-4-[5-[3-(4-fluorophenyl)sulfanylphenyl]-2-methylpentan-2-yl]benzene

1-chloro-4-[5-[3-(4-fluorophenyl)sulfanylphenyl]-2-methylpentan-2-yl]benzene (PubChem CID 21269887) has the molecular formula C24H24ClFS and a molecular weight of 398.97 g/mol. Its IUPAC name is 1-chloro-4-[5-[3-(4-fluorophenyl)sulfanylphenyl]-2-methylpentan-2-yl]benzene.

Molecular Properties

Compound Name1-chloro-4-[5-[3-(4-fluorophenyl)sulfanylphenyl]-2-methylpentan-2-yl]benzene
PubChem CID21269887
Molecular FormulaC24H24ClFS
Molecular Weight398.97 g/mol
Exact Mass398.13
IUPAC Name1-chloro-4-[5-[3-(4-fluorophenyl)sulfanylphenyl]-2-methylpentan-2-yl]benzene
SMILESCC(C)(CCCc1cccc(Sc2ccc(F)cc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C24H24ClFS/c1-24(2,19-8-10-20(25)11-9-19)16-4-6-18-5-3-7-23(17-18)27-22-14-12-21(26)13-15-22/h3,5,7-15,17H,4,6,16H2,1-2H3
InChIKeyLUNIXBSZZLEYDH-UHFFFAOYSA-N
XLogP7.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.97
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[5-[3-(4-fluorophenyl)sulfanylphenyl]-2-methylpentan-2-yl]benzene?
The IUPAC name of 1-chloro-4-[5-[3-(4-fluorophenyl)sulfanylphenyl]-2-methylpentan-2-yl]benzene (CID 21269887) is 1-chloro-4-[5-[3-(4-fluorophenyl)sulfanylphenyl]-2-methylpentan-2-yl]benzene.
What is the SMILES notation for 1-chloro-4-[5-[3-(4-fluorophenyl)sulfanylphenyl]-2-methylpentan-2-yl]benzene?
The canonical SMILES for 1-chloro-4-[5-[3-(4-fluorophenyl)sulfanylphenyl]-2-methylpentan-2-yl]benzene is CC(C)(CCCc1cccc(Sc2ccc(F)cc2)c1)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[5-[3-(4-fluorophenyl)sulfanylphenyl]-2-methylpentan-2-yl]benzene?
The InChIKey is LUNIXBSZZLEYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFS/c1-24(2,19-8-10-20(25)11-9-19)16-4-6-18-5-3-7-23(17-18)27-22-14-12-21(26)13-15-22/h3,5,7-15,17H,4,6,16H2,1-2H3.
What are the key properties of 1-chloro-4-[5-[3-(4-fluorophenyl)sulfanylphenyl]-2-methylpentan-2-yl]benzene?
1-chloro-4-[5-[3-(4-fluorophenyl)sulfanylphenyl]-2-methylpentan-2-yl]benzene has a molecular weight of 398.97 g/mol, XLogP of 7.93, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[5-[3-(4-fluorophenyl)sulfanylphenyl]-2-methylpentan-2-yl]benzene is sourced from PubChem (CID 21269887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).