[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate

C18H18BrFO4S — CID 122649370

IUPAC[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
SMILESCCc1cc(Br)c(OCc2c(OC(=O)OC)cccc2SC)cc1F
InChIInChI=1S/C18H18BrFO4S/c1-4-11-8-13(19)16(9-14(11)20)23-10-12-15(24-18(21)22-2)6-5-7-17(12)25-3/h5-9H,4,10H2,1-3H3
InChIKeyMHJPWWSZGBSONN-UHFFFAOYSA-N
MW429.31 g/mol
LogP5.60
Rot. Bonds6

About [2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate

[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate (PubChem CID 122649370) has the molecular formula C18H18BrFO4S and a molecular weight of 429.31 g/mol. Its IUPAC name is [2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
PubChem CID122649370
Molecular FormulaC18H18BrFO4S
Molecular Weight429.31 g/mol
Exact Mass428.01
IUPAC Name[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
SMILESCCc1cc(Br)c(OCc2c(OC(=O)OC)cccc2SC)cc1F
InChIInChI=1S/C18H18BrFO4S/c1-4-11-8-13(19)16(9-14(11)20)23-10-12-15(24-18(21)22-2)6-5-7-17(12)25-3/h5-9H,4,10H2,1-3H3
InChIKeyMHJPWWSZGBSONN-UHFFFAOYSA-N
XLogP5.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.31
LogP ≤ 55.60
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-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate
CID 122645516
[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] methyl carbonate
CID 122649821
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649429
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649051
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-iodophenyl] propanoate
CID 122649038
[2-[(5-chloro-4-ethyl-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649969
[2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
CID 122649200
[3-cyclopropyl-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122649191
[2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]-3-methylphenyl] methyl carbonate
CID 122649843
[3-chloro-2-[(4-ethyl-3-fluorophenoxy)methyl]phenyl] methyl carbonate
CID 122626609
[3-bromo-2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate
CID 122649473
[2-[(2-ethyl-4,5-dimethylphenoxy)methyl]-3-methylphenyl] methyl carbonate
CID 122645722

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate?
The IUPAC name of [2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate (CID 122649370) is [2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate.
What is the SMILES notation for [2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate?
The canonical SMILES for [2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate is CCc1cc(Br)c(OCc2c(OC(=O)OC)cccc2SC)cc1F.
What is the InChIKey of [2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate?
The InChIKey is MHJPWWSZGBSONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFO4S/c1-4-11-8-13(19)16(9-14(11)20)23-10-12-15(24-18(21)22-2)6-5-7-17(12)25-3/h5-9H,4,10H2,1-3H3.
What are the key properties of [2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate?
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate has a molecular weight of 429.31 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate is sourced from PubChem (CID 122649370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).