[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate

C22H26O3S — CID 122626838

IUPAC[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(SC)c1COc1ccc(CC)cc1C1CC1
InChIInChI=1S/C22H26O3S/c1-4-15-9-12-19(17(13-15)16-10-11-16)24-14-18-20(25-22(23)5-2)7-6-8-21(18)26-3/h6-9,12-13,16H,4-5,10-11,14H2,1-3H3
InChIKeyWOHWQGXNGFBNKT-UHFFFAOYSA-N
MW370.51 g/mol
LogP5.74
Rot. Bonds8

About [2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate

[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate (PubChem CID 122626838) has the molecular formula C22H26O3S and a molecular weight of 370.51 g/mol. Its IUPAC name is [2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate.

Molecular Properties

Compound Name[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate
PubChem CID122626838
Molecular FormulaC22H26O3S
Molecular Weight370.51 g/mol
Exact Mass370.16
IUPAC Name[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(SC)c1COc1ccc(CC)cc1C1CC1
InChIInChI=1S/C22H26O3S/c1-4-15-9-12-19(17(13-15)16-10-11-16)24-14-18-20(25-22(23)5-2)7-6-8-21(18)26-3/h6-9,12-13,16H,4-5,10-11,14H2,1-3H3
InChIKeyWOHWQGXNGFBNKT-UHFFFAOYSA-N
XLogP5.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.51
LogP ≤ 55.74
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

[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122649048
[3-chloro-2-[(2-cyclopropyl-4-ethylphenoxy)methyl]phenyl] propanoate
CID 122649036
[2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate
CID 122626672
[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] methyl carbonate
CID 122649022
[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate
CID 122645858
[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate
CID 122645867
[3-bromo-2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate
CID 122649473
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate
CID 122646138
[2-[(2-chloro-4-ethyl-5-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate
CID 122649101
[2-[(2-cyclopropyl-4-ethyl-5-methylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122649884
S-[3-cyclopropyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] propanethioate
CID 122626928
[2-[(4-ethyl-2-fluorophenoxy)methyl]-3-iodophenyl] propanoate
CID 122626819

Frequently Asked Questions

What is the IUPAC name of [2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate?
The IUPAC name of [2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate (CID 122626838) is [2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate.
What is the SMILES notation for [2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate?
The canonical SMILES for [2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate is CCC(=O)Oc1cccc(SC)c1COc1ccc(CC)cc1C1CC1.
What is the InChIKey of [2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate?
The InChIKey is WOHWQGXNGFBNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3S/c1-4-15-9-12-19(17(13-15)16-10-11-16)24-14-18-20(25-22(23)5-2)7-6-8-21(18)26-3/h6-9,12-13,16H,4-5,10-11,14H2,1-3H3.
What are the key properties of [2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate?
[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate has a molecular weight of 370.51 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate is sourced from PubChem (CID 122626838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).