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

C20H23ClO3S — CID 122649101

IUPAC[2-[(2-chloro-4-ethyl-5-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(SC)c1COc1cc(C)c(CC)cc1Cl
InChIInChI=1S/C20H23ClO3S/c1-5-14-11-16(21)18(10-13(14)3)23-12-15-17(24-20(22)6-2)8-7-9-19(15)25-4/h7-11H,5-6,12H2,1-4H3
InChIKeyRUNIQLLPYFLVNT-UHFFFAOYSA-N
MW378.92 g/mol
LogP5.83
Rot. Bonds7

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

[2-[(2-chloro-4-ethyl-5-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate (PubChem CID 122649101) has the molecular formula C20H23ClO3S and a molecular weight of 378.92 g/mol. Its IUPAC name is [2-[(2-chloro-4-ethyl-5-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate.

Molecular Properties

Compound Name[2-[(2-chloro-4-ethyl-5-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate
PubChem CID122649101
Molecular FormulaC20H23ClO3S
Molecular Weight378.92 g/mol
Exact Mass378.11
IUPAC Name[2-[(2-chloro-4-ethyl-5-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(SC)c1COc1cc(C)c(CC)cc1Cl
InChIInChI=1S/C20H23ClO3S/c1-5-14-11-16(21)18(10-13(14)3)23-12-15-17(24-20(22)6-2)8-7-9-19(15)25-4/h7-11H,5-6,12H2,1-4H3
InChIKeyRUNIQLLPYFLVNT-UHFFFAOYSA-N
XLogP5.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.92
LogP ≤ 55.83
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-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate
CID 122649487
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649429
[2-[(5-chloro-4-ethyl-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649969
[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645988
[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
CID 122645889
[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122649810
[2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate
CID 122626672
[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate
CID 122626838
[3-bromo-2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] propanoate
CID 126604240
[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate
CID 126602645
N-[2-[(2-chloro-4-ethyl-5-methylphenoxy)methyl]-3-ethylphenyl]propanamide
CID 126588143
[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] propanoate
CID 122626539

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-4-ethyl-5-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate?
The IUPAC name of [2-[(2-chloro-4-ethyl-5-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate (CID 122649101) is [2-[(2-chloro-4-ethyl-5-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate.
What is the SMILES notation for [2-[(2-chloro-4-ethyl-5-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate?
The canonical SMILES for [2-[(2-chloro-4-ethyl-5-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate is CCC(=O)Oc1cccc(SC)c1COc1cc(C)c(CC)cc1Cl.
What is the InChIKey of [2-[(2-chloro-4-ethyl-5-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate?
The InChIKey is RUNIQLLPYFLVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO3S/c1-5-14-11-16(21)18(10-13(14)3)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-[(2-chloro-4-ethyl-5-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate?
[2-[(2-chloro-4-ethyl-5-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate has a molecular weight of 378.92 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-4-ethyl-5-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate is sourced from PubChem (CID 122649101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).