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

C19H21ClO4S — CID 122649969

IUPAC[2-[(5-chloro-4-ethyl-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
SMILESCCc1cc(C)c(OCc2c(OC(=O)OC)cccc2SC)cc1Cl
InChIInChI=1S/C19H21ClO4S/c1-5-13-9-12(2)17(10-15(13)20)23-11-14-16(24-19(21)22-3)7-6-8-18(14)25-4/h6-10H,5,11H2,1-4H3
InChIKeyZNEAAFBPMNKBST-UHFFFAOYSA-N
MW380.89 g/mol
LogP5.66
Rot. Bonds6

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

[2-[(5-chloro-4-ethyl-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate (PubChem CID 122649969) has the molecular formula C19H21ClO4S and a molecular weight of 380.89 g/mol. Its IUPAC name is [2-[(5-chloro-4-ethyl-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[(5-chloro-4-ethyl-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
PubChem CID122649969
Molecular FormulaC19H21ClO4S
Molecular Weight380.89 g/mol
Exact Mass380.08
IUPAC Name[2-[(5-chloro-4-ethyl-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
SMILESCCc1cc(C)c(OCc2c(OC(=O)OC)cccc2SC)cc1Cl
InChIInChI=1S/C19H21ClO4S/c1-5-13-9-12(2)17(10-15(13)20)23-11-14-16(24-19(21)22-3)7-6-8-18(14)25-4/h6-10H,5,11H2,1-4H3
InChIKeyZNEAAFBPMNKBST-UHFFFAOYSA-N
XLogP5.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.89
LogP ≤ 55.66
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-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649429
[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
CID 122645628
[2-[(2-chloro-4-ethyl-5-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate
CID 122649101
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649370
[2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
CID 122649200
[2-[(2-ethyl-4,5-dimethylphenoxy)methyl]-3-methylphenyl] methyl carbonate
CID 122645722
[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122649377
[2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] methyl carbonate
CID 122649872
[3-cyclopropyl-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122649191
S-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] N-methylcarbamothioate
CID 122626861
[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate
CID 122645484
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate
CID 122649133

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-4-ethyl-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate?
The IUPAC name of [2-[(5-chloro-4-ethyl-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate (CID 122649969) is [2-[(5-chloro-4-ethyl-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate.
What is the SMILES notation for [2-[(5-chloro-4-ethyl-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate?
The canonical SMILES for [2-[(5-chloro-4-ethyl-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate is CCc1cc(C)c(OCc2c(OC(=O)OC)cccc2SC)cc1Cl.
What is the InChIKey of [2-[(5-chloro-4-ethyl-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate?
The InChIKey is ZNEAAFBPMNKBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO4S/c1-5-13-9-12(2)17(10-15(13)20)23-11-14-16(24-19(21)22-3)7-6-8-18(14)25-4/h6-10H,5,11H2,1-4H3.
What are the key properties of [2-[(5-chloro-4-ethyl-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate?
[2-[(5-chloro-4-ethyl-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate has a molecular weight of 380.89 g/mol, XLogP of 5.66, 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-methylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate is sourced from PubChem (CID 122649969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).