propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfanylphenyl)propanoate

C19H20F2O2S — CID 16755365

IUPACpropan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfanylphenyl)propanoate
SMILESCSc1ccc([C@@H](CC(=O)OC(C)C)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C19H20F2O2S/c1-12(2)23-19(22)11-18(13-4-6-17(24-3)7-5-13)14-8-15(20)10-16(21)9-14/h4-10,12,18H,11H2,1-3H3/t18-/m1/s1
InChIKeyAQPCZJRWMNDNIT-GOSISDBHSA-N
MW350.43 g/mol
LogP5.16
Rot. Bonds6

About propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfanylphenyl)propanoate

propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfanylphenyl)propanoate (PubChem CID 16755365) has the molecular formula C19H20F2O2S and a molecular weight of 350.43 g/mol. Its IUPAC name is propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfanylphenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfanylphenyl)propanoate
PubChem CID16755365
Molecular FormulaC19H20F2O2S
Molecular Weight350.43 g/mol
Exact Mass350.12
IUPAC Namepropan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfanylphenyl)propanoate
SMILESCSc1ccc([C@@H](CC(=O)OC(C)C)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C19H20F2O2S/c1-12(2)23-19(22)11-18(13-4-6-17(24-3)7-5-13)14-8-15(20)10-16(21)9-14/h4-10,12,18H,11H2,1-3H3/t18-/m1/s1
InChIKeyAQPCZJRWMNDNIT-GOSISDBHSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.43
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfanylphenyl)propanoate?
The IUPAC name of propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfanylphenyl)propanoate (CID 16755365) is propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfanylphenyl)propanoate.
What is the SMILES notation for propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfanylphenyl)propanoate?
The canonical SMILES for propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfanylphenyl)propanoate is CSc1ccc([C@@H](CC(=O)OC(C)C)c2cc(F)cc(F)c2)cc1.
What is the InChIKey of propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfanylphenyl)propanoate?
The InChIKey is AQPCZJRWMNDNIT-GOSISDBHSA-N. The full InChI is InChI=1S/C19H20F2O2S/c1-12(2)23-19(22)11-18(13-4-6-17(24-3)7-5-13)14-8-15(20)10-16(21)9-14/h4-10,12,18H,11H2,1-3H3/t18-/m1/s1.
What are the key properties of propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfanylphenyl)propanoate?
propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfanylphenyl)propanoate has a molecular weight of 350.43 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfanylphenyl)propanoate is sourced from PubChem (CID 16755365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).