[(1R)-1-cyanoethyl] 2-[bis(4-fluorophenyl)methylsulfanyl]acetate

C18H15F2NO2S — CID 7752634

IUPAC[(1R)-1-cyanoethyl] 2-[bis(4-fluorophenyl)methylsulfanyl]acetate
SMILESC[C@H](C#N)OC(=O)CSC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H15F2NO2S/c1-12(10-21)23-17(22)11-24-18(13-2-6-15(19)7-3-13)14-4-8-16(20)9-5-14/h2-9,12,18H,11H2,1H3/t12-/m1/s1
InChIKeyPGFHGOFLWCNUDR-GFCCVEGCSA-N
MW347.39 g/mol
LogP4.24
Rot. Bonds6

About [(1R)-1-cyanoethyl] 2-[bis(4-fluorophenyl)methylsulfanyl]acetate

[(1R)-1-cyanoethyl] 2-[bis(4-fluorophenyl)methylsulfanyl]acetate (PubChem CID 7752634) has the molecular formula C18H15F2NO2S and a molecular weight of 347.39 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] 2-[bis(4-fluorophenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] 2-[bis(4-fluorophenyl)methylsulfanyl]acetate
PubChem CID7752634
Molecular FormulaC18H15F2NO2S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name[(1R)-1-cyanoethyl] 2-[bis(4-fluorophenyl)methylsulfanyl]acetate
SMILESC[C@H](C#N)OC(=O)CSC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H15F2NO2S/c1-12(10-21)23-17(22)11-24-18(13-2-6-15(19)7-3-13)14-4-8-16(20)9-5-14/h2-9,12,18H,11H2,1H3/t12-/m1/s1
InChIKeyPGFHGOFLWCNUDR-GFCCVEGCSA-N
XLogP4.24
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] 2-[bis(4-fluorophenyl)methylsulfanyl]acetate?
The IUPAC name of [(1R)-1-cyanoethyl] 2-[bis(4-fluorophenyl)methylsulfanyl]acetate (CID 7752634) is [(1R)-1-cyanoethyl] 2-[bis(4-fluorophenyl)methylsulfanyl]acetate.
What is the SMILES notation for [(1R)-1-cyanoethyl] 2-[bis(4-fluorophenyl)methylsulfanyl]acetate?
The canonical SMILES for [(1R)-1-cyanoethyl] 2-[bis(4-fluorophenyl)methylsulfanyl]acetate is C[C@H](C#N)OC(=O)CSC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [(1R)-1-cyanoethyl] 2-[bis(4-fluorophenyl)methylsulfanyl]acetate?
The InChIKey is PGFHGOFLWCNUDR-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H15F2NO2S/c1-12(10-21)23-17(22)11-24-18(13-2-6-15(19)7-3-13)14-4-8-16(20)9-5-14/h2-9,12,18H,11H2,1H3/t12-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] 2-[bis(4-fluorophenyl)methylsulfanyl]acetate?
[(1R)-1-cyanoethyl] 2-[bis(4-fluorophenyl)methylsulfanyl]acetate has a molecular weight of 347.39 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] 2-[bis(4-fluorophenyl)methylsulfanyl]acetate is sourced from PubChem (CID 7752634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).