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

C18H18ClFO4S — CID 122649014

IUPAC[2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
SMILESCCc1cc(F)c(OCc2c(OC(=O)OC)cccc2SC)cc1Cl
InChIInChI=1S/C18H18ClFO4S/c1-4-11-8-14(20)16(9-13(11)19)23-10-12-15(24-18(21)22-2)6-5-7-17(12)25-3/h5-9H,4,10H2,1-3H3
InChIKeyGMXIWLWAVLRHOP-UHFFFAOYSA-N
MW384.86 g/mol
LogP5.49
Rot. Bonds6

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

[2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate (PubChem CID 122649014) has the molecular formula C18H18ClFO4S and a molecular weight of 384.86 g/mol. Its IUPAC name is [2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
PubChem CID122649014
Molecular FormulaC18H18ClFO4S
Molecular Weight384.86 g/mol
Exact Mass384.06
IUPAC Name[2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
SMILESCCc1cc(F)c(OCc2c(OC(=O)OC)cccc2SC)cc1Cl
InChIInChI=1S/C18H18ClFO4S/c1-4-11-8-14(20)16(9-13(11)19)23-10-12-15(24-18(21)22-2)6-5-7-17(12)25-3/h5-9H,4,10H2,1-3H3
InChIKeyGMXIWLWAVLRHOP-UHFFFAOYSA-N
XLogP5.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.86
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate?
The IUPAC name of [2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate (CID 122649014) is [2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate.
What is the SMILES notation for [2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate?
The canonical SMILES for [2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate is CCc1cc(F)c(OCc2c(OC(=O)OC)cccc2SC)cc1Cl.
What is the InChIKey of [2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate?
The InChIKey is GMXIWLWAVLRHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFO4S/c1-4-11-8-14(20)16(9-13(11)19)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-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate?
[2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate has a molecular weight of 384.86 g/mol, XLogP of 5.49, 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-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate is sourced from PubChem (CID 122649014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).