[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenoxy]-methoxymethanethione

C19H21IO3S — CID 122649664

IUPAC[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenoxy]-methoxymethanethione
SMILESCCc1cc(C)c(OCc2c(I)cccc2OC(=S)OC)cc1C
InChIInChI=1S/C19H21IO3S/c1-5-14-9-13(3)18(10-12(14)2)22-11-15-16(20)7-6-8-17(15)23-19(24)21-4/h6-10H,5,11H2,1-4H3
InChIKeyWWCZUZXZKXYJLL-UHFFFAOYSA-N
MW456.35 g/mol
LogP5.36
Rot. Bonds5

About [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenoxy]-methoxymethanethione

[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenoxy]-methoxymethanethione (PubChem CID 122649664) has the molecular formula C19H21IO3S and a molecular weight of 456.35 g/mol. Its IUPAC name is [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenoxy]-methoxymethanethione.

Molecular Properties

Compound Name[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenoxy]-methoxymethanethione
PubChem CID122649664
Molecular FormulaC19H21IO3S
Molecular Weight456.35 g/mol
Exact Mass456.03
IUPAC Name[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenoxy]-methoxymethanethione
SMILESCCc1cc(C)c(OCc2c(I)cccc2OC(=S)OC)cc1C
InChIInChI=1S/C19H21IO3S/c1-5-14-9-13(3)18(10-12(14)2)22-11-15-16(20)7-6-8-17(15)23-19(24)21-4/h6-10H,5,11H2,1-4H3
InChIKeyWWCZUZXZKXYJLL-UHFFFAOYSA-N
XLogP5.36
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.35
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione
CID 122646281
methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]-2-oxoacetate
CID 126588292
O-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamothioate
CID 122649558
[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione
CID 122646268
S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate
CID 126588855
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649429
[2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-iodophenyl] propanoate
CID 122649880
O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl] propanethioate
CID 122626580
[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamate
CID 122649555
[2-[(2-cyclopropyl-4-ethyl-5-methylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122649884
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamate
CID 122626883
O-methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]carbamothioate
CID 126587747

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenoxy]-methoxymethanethione?
The IUPAC name of [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenoxy]-methoxymethanethione (CID 122649664) is [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenoxy]-methoxymethanethione.
What is the SMILES notation for [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenoxy]-methoxymethanethione?
The canonical SMILES for [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenoxy]-methoxymethanethione is CCc1cc(C)c(OCc2c(I)cccc2OC(=S)OC)cc1C.
What is the InChIKey of [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenoxy]-methoxymethanethione?
The InChIKey is WWCZUZXZKXYJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IO3S/c1-5-14-9-13(3)18(10-12(14)2)22-11-15-16(20)7-6-8-17(15)23-19(24)21-4/h6-10H,5,11H2,1-4H3.
What are the key properties of [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenoxy]-methoxymethanethione?
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenoxy]-methoxymethanethione has a molecular weight of 456.35 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenoxy]-methoxymethanethione is sourced from PubChem (CID 122649664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).