1-chloro-4-[[3-(3-fluoro-2-methylbut-2-enoxy)phenyl]methylsulfanyl]benzene

C18H18ClFOS — CID 123631069

IUPAC1-chloro-4-[[3-(3-fluoro-2-methylbut-2-enoxy)phenyl]methylsulfanyl]benzene
SMILESCC(F)=C(C)COc1cccc(CSc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H18ClFOS/c1-13(14(2)20)11-21-17-5-3-4-15(10-17)12-22-18-8-6-16(19)7-9-18/h3-10H,11-12H2,1-2H3
InChIKeyZXQDBCSJJSOMSX-UHFFFAOYSA-N
MW336.86 g/mol
LogP6.27
Rot. Bonds6

About 1-chloro-4-[[3-(3-fluoro-2-methylbut-2-enoxy)phenyl]methylsulfanyl]benzene

1-chloro-4-[[3-(3-fluoro-2-methylbut-2-enoxy)phenyl]methylsulfanyl]benzene (PubChem CID 123631069) has the molecular formula C18H18ClFOS and a molecular weight of 336.86 g/mol. Its IUPAC name is 1-chloro-4-[[3-(3-fluoro-2-methylbut-2-enoxy)phenyl]methylsulfanyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[[3-(3-fluoro-2-methylbut-2-enoxy)phenyl]methylsulfanyl]benzene
PubChem CID123631069
Molecular FormulaC18H18ClFOS
Molecular Weight336.86 g/mol
Exact Mass336.08
IUPAC Name1-chloro-4-[[3-(3-fluoro-2-methylbut-2-enoxy)phenyl]methylsulfanyl]benzene
SMILESCC(F)=C(C)COc1cccc(CSc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H18ClFOS/c1-13(14(2)20)11-21-17-5-3-4-15(10-17)12-22-18-8-6-16(19)7-9-18/h3-10H,11-12H2,1-2H3
InChIKeyZXQDBCSJJSOMSX-UHFFFAOYSA-N
XLogP6.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.86
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[[3-(3-fluoro-2-methylbut-2-enoxy)phenyl]methylsulfanyl]benzene?
The IUPAC name of 1-chloro-4-[[3-(3-fluoro-2-methylbut-2-enoxy)phenyl]methylsulfanyl]benzene (CID 123631069) is 1-chloro-4-[[3-(3-fluoro-2-methylbut-2-enoxy)phenyl]methylsulfanyl]benzene.
What is the SMILES notation for 1-chloro-4-[[3-(3-fluoro-2-methylbut-2-enoxy)phenyl]methylsulfanyl]benzene?
The canonical SMILES for 1-chloro-4-[[3-(3-fluoro-2-methylbut-2-enoxy)phenyl]methylsulfanyl]benzene is CC(F)=C(C)COc1cccc(CSc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-chloro-4-[[3-(3-fluoro-2-methylbut-2-enoxy)phenyl]methylsulfanyl]benzene?
The InChIKey is ZXQDBCSJJSOMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFOS/c1-13(14(2)20)11-21-17-5-3-4-15(10-17)12-22-18-8-6-16(19)7-9-18/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-chloro-4-[[3-(3-fluoro-2-methylbut-2-enoxy)phenyl]methylsulfanyl]benzene?
1-chloro-4-[[3-(3-fluoro-2-methylbut-2-enoxy)phenyl]methylsulfanyl]benzene has a molecular weight of 336.86 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[[3-(3-fluoro-2-methylbut-2-enoxy)phenyl]methylsulfanyl]benzene is sourced from PubChem (CID 123631069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).