[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] methyl carbonate

C19H18ClF3O4S — CID 122649233

IUPAC[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] methyl carbonate
SMILESCCc1cc(C(F)(F)F)c(OCc2c(OC(=O)OC)cccc2SC)cc1Cl
InChIInChI=1S/C19H18ClF3O4S/c1-4-11-8-13(19(21,22)23)16(9-14(11)20)26-10-12-15(27-18(24)25-2)6-5-7-17(12)28-3/h5-9H,4,10H2,1-3H3
InChIKeyKHSKWBDNDDUWHT-UHFFFAOYSA-N
MW434.86 g/mol
LogP6.37
Rot. Bonds6

About [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] methyl carbonate

[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] methyl carbonate (PubChem CID 122649233) has the molecular formula C19H18ClF3O4S and a molecular weight of 434.86 g/mol. Its IUPAC name is [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] methyl carbonate
PubChem CID122649233
Molecular FormulaC19H18ClF3O4S
Molecular Weight434.86 g/mol
Exact Mass434.06
IUPAC Name[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] methyl carbonate
SMILESCCc1cc(C(F)(F)F)c(OCc2c(OC(=O)OC)cccc2SC)cc1Cl
InChIInChI=1S/C19H18ClF3O4S/c1-4-11-8-13(19(21,22)23)16(9-14(11)20)26-10-12-15(27-18(24)25-2)6-5-7-17(12)28-3/h5-9H,4,10H2,1-3H3
InChIKeyKHSKWBDNDDUWHT-UHFFFAOYSA-N
XLogP6.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.86
LogP ≤ 56.37
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-2-cyclopropyl-4-ethylphenoxy)methyl]-3-fluorophenyl] methyl carbonate
CID 122626497
[2-[[2-(Difluoromethyl)-4-ethylphenoxy]methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122626506
[2-[[5-Chloro-2-(difluoromethyl)-4-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate
CID 122626545
[2-[(5-Chloro-2,4-diethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] methyl carbonate
CID 122626623
[2-[[4-Ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate
CID 122626661
[2-[[2-(Difluoromethyl)-4-ethylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate
CID 122626672
[2-[[5-Chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]phenyl] methyl carbonate
CID 122626816
[2-[[5-Chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] methyl carbonate
CID 122626817
[2-[[5-Chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-(trifluoromethyl)phenyl] methyl carbonate
CID 122626822
[2-[[5-Chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate
CID 122626826
[3-Chloro-2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] methyl carbonate
CID 122645447
[3-Chloro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate
CID 122645496

Frequently Asked Questions

What is the IUPAC name of [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] methyl carbonate?
The IUPAC name of [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] methyl carbonate (CID 122649233) is [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] methyl carbonate.
What is the SMILES notation for [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] methyl carbonate?
The canonical SMILES for [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] methyl carbonate is CCc1cc(C(F)(F)F)c(OCc2c(OC(=O)OC)cccc2SC)cc1Cl.
What is the InChIKey of [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] methyl carbonate?
The InChIKey is KHSKWBDNDDUWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3O4S/c1-4-11-8-13(19(21,22)23)16(9-14(11)20)26-10-12-15(27-18(24)25-2)6-5-7-17(12)28-3/h5-9H,4,10H2,1-3H3.
What are the key properties of [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] methyl carbonate?
[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] methyl carbonate has a molecular weight of 434.86 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] methyl carbonate is sourced from PubChem (CID 122649233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).