[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate

C20H23FO3S — CID 122649282

IUPAC[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(SC)c1COc1cc(F)c(CC)cc1C
InChIInChI=1S/C20H23FO3S/c1-5-14-10-13(3)18(11-16(14)21)23-12-15-17(24-20(22)6-2)8-7-9-19(15)25-4/h7-11H,5-6,12H2,1-4H3
InChIKeyQVQUHTIHWXPOHM-UHFFFAOYSA-N
MW362.47 g/mol
LogP5.31
Rot. Bonds7

About [2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate

[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate (PubChem CID 122649282) has the molecular formula C20H23FO3S and a molecular weight of 362.47 g/mol. Its IUPAC name is [2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate.

Molecular Properties

Compound Name[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate
PubChem CID122649282
Molecular FormulaC20H23FO3S
Molecular Weight362.47 g/mol
Exact Mass362.14
IUPAC Name[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(SC)c1COc1cc(F)c(CC)cc1C
InChIInChI=1S/C20H23FO3S/c1-5-14-10-13(3)18(11-16(14)21)23-12-15-17(24-20(22)6-2)8-7-9-19(15)25-4/h7-11H,5-6,12H2,1-4H3
InChIKeyQVQUHTIHWXPOHM-UHFFFAOYSA-N
XLogP5.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-[3,5-Dimethyl-4-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]propanoic acid
CID 137638911
3-[3-Methyl-4-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]propanoic acid
CID 137642604
3-[3-(2-Methylpropyl)-4-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]propanoic acid
CID 137634844
3-[3-(Hydroxymethyl)-4-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]propanoic acid
CID 137642184
4-Methyl-7-[(3-methylphenyl)methylsulfanyl]chromen-2-one
CID 57379468
Ethyl 6-phenylthiomethyl-2-oxo-2H-1-benzopyran-3-carboxylate
CID 402511
[3-fluoro-2-[2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]phenyl] acetate
CID 135027234
3-(4-Fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-2h-thiochromen-7-yl pivalate
CID 172876481
Ethyl 3-((4-(2-fluorobenzyloxy)phenyl)-methylthio)propionate
CID 21964542
[2-Cyclopentyl-3-(trifluoromethylsulfanyl)phenyl] propanoate
CID 57324192
2-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid
CID 58566730
(2-Methylphenyl) 2,2,2-trifluoroacetate;methylsulfanylbenzene
CID 69852269

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate?
The IUPAC name of [2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate (CID 122649282) is [2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate.
What is the SMILES notation for [2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate?
The canonical SMILES for [2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate is CCC(=O)Oc1cccc(SC)c1COc1cc(F)c(CC)cc1C.
What is the InChIKey of [2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate?
The InChIKey is QVQUHTIHWXPOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO3S/c1-5-14-10-13(3)18(11-16(14)21)23-12-15-17(24-20(22)6-2)8-7-9-19(15)25-4/h7-11H,5-6,12H2,1-4H3.
What are the key properties of [2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate?
[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate has a molecular weight of 362.47 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate is sourced from PubChem (CID 122649282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).