[3-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methylsulfanylformate

C20H24O4S — CID 122649818

IUPAC[3-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methylsulfanylformate
SMILESCCOc1cccc(OC(=O)SC)c1COc1ccc(CC)cc1C
InChIInChI=1S/C20H24O4S/c1-5-15-10-11-17(14(3)12-15)23-13-16-18(22-6-2)8-7-9-19(16)24-20(21)25-4/h7-12H,5-6,13H2,1-4H3
InChIKeyPDKPYJDTFTZDDS-UHFFFAOYSA-N
MW360.48 g/mol
LogP5.40
Rot. Bonds7

About [3-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methylsulfanylformate

[3-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methylsulfanylformate (PubChem CID 122649818) has the molecular formula C20H24O4S and a molecular weight of 360.48 g/mol. Its IUPAC name is [3-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methylsulfanylformate.

Molecular Properties

Compound Name[3-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methylsulfanylformate
PubChem CID122649818
Molecular FormulaC20H24O4S
Molecular Weight360.48 g/mol
Exact Mass360.14
IUPAC Name[3-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methylsulfanylformate
SMILESCCOc1cccc(OC(=O)SC)c1COc1ccc(CC)cc1C
InChIInChI=1S/C20H24O4S/c1-5-15-10-11-17(14(3)12-15)23-13-16-18(22-6-2)8-7-9-19(16)24-20(21)25-4/h7-12H,5-6,13H2,1-4H3
InChIKeyPDKPYJDTFTZDDS-UHFFFAOYSA-N
XLogP5.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.48
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate
CID 122626551
[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] methylsulfanylformate
CID 122646167
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate
CID 122626526
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamate
CID 122649822
[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate
CID 122646159
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-hydroxycarbamothioate
CID 126588503
[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122649377
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]carbamothioate
CID 126587842
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-methylcarbamothioate
CID 126587870
methyl [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]sulfanylformate
CID 122650086
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] acetate
CID 122650109
ethyl N-[2-ethoxy-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate
CID 126588557

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methylsulfanylformate?
The IUPAC name of [3-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methylsulfanylformate (CID 122649818) is [3-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methylsulfanylformate.
What is the SMILES notation for [3-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methylsulfanylformate?
The canonical SMILES for [3-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methylsulfanylformate is CCOc1cccc(OC(=O)SC)c1COc1ccc(CC)cc1C.
What is the InChIKey of [3-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methylsulfanylformate?
The InChIKey is PDKPYJDTFTZDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4S/c1-5-15-10-11-17(14(3)12-15)23-13-16-18(22-6-2)8-7-9-19(16)24-20(21)25-4/h7-12H,5-6,13H2,1-4H3.
What are the key properties of [3-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methylsulfanylformate?
[3-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methylsulfanylformate has a molecular weight of 360.48 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methylsulfanylformate is sourced from PubChem (CID 122649818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).