[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate

C20H24O4S — CID 122649429

IUPAC[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
SMILESCCc1cc(C)c(OCc2c(OC(=O)OC)cccc2SC)cc1C
InChIInChI=1S/C20H24O4S/c1-6-15-10-14(3)18(11-13(15)2)23-12-16-17(24-20(21)22-4)8-7-9-19(16)25-5/h7-11H,6,12H2,1-5H3
InChIKeyLQVKXGMSGFXIRK-UHFFFAOYSA-N
MW360.48 g/mol
LogP5.31
Rot. Bonds6

About [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate

[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate (PubChem CID 122649429) has the molecular formula C20H24O4S and a molecular weight of 360.48 g/mol. Its IUPAC name is [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
PubChem CID122649429
Molecular FormulaC20H24O4S
Molecular Weight360.48 g/mol
Exact Mass360.14
IUPAC Name[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
SMILESCCc1cc(C)c(OCc2c(OC(=O)OC)cccc2SC)cc1C
InChIInChI=1S/C20H24O4S/c1-6-15-10-14(3)18(11-13(15)2)23-12-16-17(24-20(21)22-4)8-7-9-19(16)25-5/h7-11H,6,12H2,1-5H3
InChIKeyLQVKXGMSGFXIRK-UHFFFAOYSA-N
XLogP5.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.48
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(5-chloro-4-ethyl-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649969
S-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] N-methylcarbamothioate
CID 122626861
[2-[(2-chloro-4-ethyl-5-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate
CID 122649101
[2-[(2-ethyl-4,5-dimethylphenoxy)methyl]-3-methylphenyl] methyl carbonate
CID 122645722
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649370
[2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate
CID 122649487
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate
CID 122649133
[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] methyl carbonate
CID 122649243
S-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122649578
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamate
CID 122626883
[3-cyclopropyl-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122649191
S-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] ethanethioate
CID 122649579

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate?
The IUPAC name of [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate (CID 122649429) is [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate.
What is the SMILES notation for [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate?
The canonical SMILES for [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate is CCc1cc(C)c(OCc2c(OC(=O)OC)cccc2SC)cc1C.
What is the InChIKey of [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate?
The InChIKey is LQVKXGMSGFXIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4S/c1-6-15-10-14(3)18(11-13(15)2)23-12-16-17(24-20(21)22-4)8-7-9-19(16)25-5/h7-11H,6,12H2,1-5H3.
What are the key properties of [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate?
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate has a molecular weight of 360.48 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate is sourced from PubChem (CID 122649429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).