[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione

C20H24O4S — CID 122646281

IUPAC[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione
SMILESCCOc1cccc(OC(=S)OC)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C20H24O4S/c1-6-22-17-8-7-9-18(24-20(25)21-5)16(17)12-23-19-11-14(3)13(2)10-15(19)4/h7-11H,6,12H2,1-5H3
InChIKeyGGDLIQGKHKSTKB-UHFFFAOYSA-N
MW360.48 g/mol
LogP4.90
Rot. Bonds6

About [3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione

[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione (PubChem CID 122646281) has the molecular formula C20H24O4S and a molecular weight of 360.48 g/mol. Its IUPAC name is [3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione.

Molecular Properties

Compound Name[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione
PubChem CID122646281
Molecular FormulaC20H24O4S
Molecular Weight360.48 g/mol
Exact Mass360.14
IUPAC Name[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione
SMILESCCOc1cccc(OC(=S)OC)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C20H24O4S/c1-6-22-17-8-7-9-18(24-20(25)21-5)16(17)12-23-19-11-14(3)13(2)10-15(19)4/h7-11H,6,12H2,1-5H3
InChIKeyGGDLIQGKHKSTKB-UHFFFAOYSA-N
XLogP4.90
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione
CID 122646268
O-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038535
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenoxy]-methoxymethanethione
CID 122649664
[3-ethoxy-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645685
[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamate
CID 122649555
O-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122646306
O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate
CID 122646374
[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate
CID 122646090
[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] methylsulfanylformate
CID 122646167
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate
CID 122646138
[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
CID 122645628
O-methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038441

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione?
The IUPAC name of [3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione (CID 122646281) is [3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione.
What is the SMILES notation for [3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione?
The canonical SMILES for [3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione is CCOc1cccc(OC(=S)OC)c1COc1cc(C)c(C)cc1C.
What is the InChIKey of [3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione?
The InChIKey is GGDLIQGKHKSTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4S/c1-6-22-17-8-7-9-18(24-20(25)21-5)16(17)12-23-19-11-14(3)13(2)10-15(19)4/h7-11H,6,12H2,1-5H3.
What are the key properties of [3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione?
[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione has a molecular weight of 360.48 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione is sourced from PubChem (CID 122646281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).