methyl 2-[1-[3-fluoro-4-(2-fluorophenyl)phenyl]ethylsulfanyl]acetate

C17H16F2O2S — CID 54280518

IUPACmethyl 2-[1-[3-fluoro-4-(2-fluorophenyl)phenyl]ethylsulfanyl]acetate
SMILESCOC(=O)CSC(C)c1ccc(-c2ccccc2F)c(F)c1
InChIInChI=1S/C17H16F2O2S/c1-11(22-10-17(20)21-2)12-7-8-14(16(19)9-12)13-5-3-4-6-15(13)18/h3-9,11H,10H2,1-2H3
InChIKeyRQLULMWYHCTRGH-UHFFFAOYSA-N
MW322.38 g/mol
LogP4.60
Rot. Bonds5

About methyl 2-[1-[3-fluoro-4-(2-fluorophenyl)phenyl]ethylsulfanyl]acetate

methyl 2-[1-[3-fluoro-4-(2-fluorophenyl)phenyl]ethylsulfanyl]acetate (PubChem CID 54280518) has the molecular formula C17H16F2O2S and a molecular weight of 322.38 g/mol. Its IUPAC name is methyl 2-[1-[3-fluoro-4-(2-fluorophenyl)phenyl]ethylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[3-fluoro-4-(2-fluorophenyl)phenyl]ethylsulfanyl]acetate
PubChem CID54280518
Molecular FormulaC17H16F2O2S
Molecular Weight322.38 g/mol
Exact Mass322.08
IUPAC Namemethyl 2-[1-[3-fluoro-4-(2-fluorophenyl)phenyl]ethylsulfanyl]acetate
SMILESCOC(=O)CSC(C)c1ccc(-c2ccccc2F)c(F)c1
InChIInChI=1S/C17H16F2O2S/c1-11(22-10-17(20)21-2)12-7-8-14(16(19)9-12)13-5-3-4-6-15(13)18/h3-9,11H,10H2,1-2H3
InChIKeyRQLULMWYHCTRGH-UHFFFAOYSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3-fluoro-4-(2-fluorophenyl)phenyl]ethylsulfanyl]acetate?
The IUPAC name of methyl 2-[1-[3-fluoro-4-(2-fluorophenyl)phenyl]ethylsulfanyl]acetate (CID 54280518) is methyl 2-[1-[3-fluoro-4-(2-fluorophenyl)phenyl]ethylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[1-[3-fluoro-4-(2-fluorophenyl)phenyl]ethylsulfanyl]acetate?
The canonical SMILES for methyl 2-[1-[3-fluoro-4-(2-fluorophenyl)phenyl]ethylsulfanyl]acetate is COC(=O)CSC(C)c1ccc(-c2ccccc2F)c(F)c1.
What is the InChIKey of methyl 2-[1-[3-fluoro-4-(2-fluorophenyl)phenyl]ethylsulfanyl]acetate?
The InChIKey is RQLULMWYHCTRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O2S/c1-11(22-10-17(20)21-2)12-7-8-14(16(19)9-12)13-5-3-4-6-15(13)18/h3-9,11H,10H2,1-2H3.
What are the key properties of methyl 2-[1-[3-fluoro-4-(2-fluorophenyl)phenyl]ethylsulfanyl]acetate?
methyl 2-[1-[3-fluoro-4-(2-fluorophenyl)phenyl]ethylsulfanyl]acetate has a molecular weight of 322.38 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3-fluoro-4-(2-fluorophenyl)phenyl]ethylsulfanyl]acetate is sourced from PubChem (CID 54280518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).