methyl 2-[[3-[2-(4-phenylphenyl)ethoxy]phenyl]methylsulfanyl]acetate

C24H24O3S — CID 23552042

IUPACmethyl 2-[[3-[2-(4-phenylphenyl)ethoxy]phenyl]methylsulfanyl]acetate
SMILESCOC(=O)CSCc1cccc(OCCc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C24H24O3S/c1-26-24(25)18-28-17-20-6-5-9-23(16-20)27-15-14-19-10-12-22(13-11-19)21-7-3-2-4-8-21/h2-13,16H,14-15,17-18H2,1H3
InChIKeyQWYUFPYBPMYDSS-UHFFFAOYSA-N
MW392.52 g/mol
LogP5.38
Rot. Bonds9

About methyl 2-[[3-[2-(4-phenylphenyl)ethoxy]phenyl]methylsulfanyl]acetate

methyl 2-[[3-[2-(4-phenylphenyl)ethoxy]phenyl]methylsulfanyl]acetate (PubChem CID 23552042) has the molecular formula C24H24O3S and a molecular weight of 392.52 g/mol. Its IUPAC name is methyl 2-[[3-[2-(4-phenylphenyl)ethoxy]phenyl]methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[2-(4-phenylphenyl)ethoxy]phenyl]methylsulfanyl]acetate
PubChem CID23552042
Molecular FormulaC24H24O3S
Molecular Weight392.52 g/mol
Exact Mass392.14
IUPAC Namemethyl 2-[[3-[2-(4-phenylphenyl)ethoxy]phenyl]methylsulfanyl]acetate
SMILESCOC(=O)CSCc1cccc(OCCc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C24H24O3S/c1-26-24(25)18-28-17-20-6-5-9-23(16-20)27-15-14-19-10-12-22(13-11-19)21-7-3-2-4-8-21/h2-13,16H,14-15,17-18H2,1H3
InChIKeyQWYUFPYBPMYDSS-UHFFFAOYSA-N
XLogP5.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methylsulfanyl]acetate
CID 58859472
methyl 2-[[3-[2-[5-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate
CID 23552021
methyl 2-[[3-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate
CID 23552074
methyl 2-[[3-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate
CID 18677339
methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate
CID 28638067
methyl 2-[[3-[2-[2-(4-cyclohexylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate
CID 23552013
methyl 2-[3-(2-hydroxyethoxy)phenyl]acetate
CID 134821202
2-[[3-[2-(5-ethyl-2-methyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]acetic acid
CID 90734431
2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetic acid
CID 22169888
3-[[3-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid
CID 23121480
methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid
CID 175110743
3-[[3-(2-aminoethoxy)phenyl]methylsulfanyl]-2-(methylamino)propanoic acid
CID 145491235

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[2-(4-phenylphenyl)ethoxy]phenyl]methylsulfanyl]acetate?
The IUPAC name of methyl 2-[[3-[2-(4-phenylphenyl)ethoxy]phenyl]methylsulfanyl]acetate (CID 23552042) is methyl 2-[[3-[2-(4-phenylphenyl)ethoxy]phenyl]methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[[3-[2-(4-phenylphenyl)ethoxy]phenyl]methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[[3-[2-(4-phenylphenyl)ethoxy]phenyl]methylsulfanyl]acetate is COC(=O)CSCc1cccc(OCCc2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of methyl 2-[[3-[2-(4-phenylphenyl)ethoxy]phenyl]methylsulfanyl]acetate?
The InChIKey is QWYUFPYBPMYDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O3S/c1-26-24(25)18-28-17-20-6-5-9-23(16-20)27-15-14-19-10-12-22(13-11-19)21-7-3-2-4-8-21/h2-13,16H,14-15,17-18H2,1H3.
What are the key properties of methyl 2-[[3-[2-(4-phenylphenyl)ethoxy]phenyl]methylsulfanyl]acetate?
methyl 2-[[3-[2-(4-phenylphenyl)ethoxy]phenyl]methylsulfanyl]acetate has a molecular weight of 392.52 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[2-(4-phenylphenyl)ethoxy]phenyl]methylsulfanyl]acetate is sourced from PubChem (CID 23552042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).