O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl] propanethioate

C19H21IO2S — CID 122626580

IUPACO-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl] propanethioate
SMILESCCC(=S)Oc1cccc(I)c1COc1ccc(CC)cc1C
InChIInChI=1S/C19H21IO2S/c1-4-14-9-10-17(13(3)11-14)21-12-15-16(20)7-6-8-18(15)22-19(23)5-2/h6-11H,4-5,12H2,1-3H3
InChIKeyQGPATXFOZFDJNJ-UHFFFAOYSA-N
MW440.35 g/mol
LogP5.86
Rot. Bonds6

About O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl] propanethioate

O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl] propanethioate (PubChem CID 122626580) has the molecular formula C19H21IO2S and a molecular weight of 440.35 g/mol. Its IUPAC name is O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl] propanethioate.

Molecular Properties

Compound NameO-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl] propanethioate
PubChem CID122626580
Molecular FormulaC19H21IO2S
Molecular Weight440.35 g/mol
Exact Mass440.03
IUPAC NameO-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl] propanethioate
SMILESCCC(=S)Oc1cccc(I)c1COc1ccc(CC)cc1C
InChIInChI=1S/C19H21IO2S/c1-4-14-9-10-17(13(3)11-14)21-12-15-16(20)7-6-8-18(15)22-19(23)5-2/h6-11H,4-5,12H2,1-3H3
InChIKeyQGPATXFOZFDJNJ-UHFFFAOYSA-N
XLogP5.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.35
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate
CID 122649829
[2-[(4-ethyl-2-fluorophenoxy)methyl]-3-iodophenyl] propanoate
CID 122626819
[2-[(2-bromo-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122650013
N-ethyl-N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl]propanamide
CID 126588765
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate
CID 122626526
[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate
CID 122626749
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate
CID 122626551
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenoxy]-methoxymethanethione
CID 122649664
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamate
CID 122649822
[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122649048
fluoromethyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl]carbamate
CID 126589277
[3-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methylsulfanylformate
CID 122649818

Frequently Asked Questions

What is the IUPAC name of O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl] propanethioate?
The IUPAC name of O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl] propanethioate (CID 122626580) is O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl] propanethioate.
What is the SMILES notation for O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl] propanethioate?
The canonical SMILES for O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl] propanethioate is CCC(=S)Oc1cccc(I)c1COc1ccc(CC)cc1C.
What is the InChIKey of O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl] propanethioate?
The InChIKey is QGPATXFOZFDJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IO2S/c1-4-14-9-10-17(13(3)11-14)21-12-15-16(20)7-6-8-18(15)22-19(23)5-2/h6-11H,4-5,12H2,1-3H3.
What are the key properties of O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl] propanethioate?
O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl] propanethioate has a molecular weight of 440.35 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl] propanethioate is sourced from PubChem (CID 122626580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).