[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] methylsulfanylformate

C19H22O4S — CID 122646167

IUPAC[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] methylsulfanylformate
SMILESCCOc1cccc(OC(=O)SC)c1COc1ccc(C)cc1C
InChIInChI=1S/C19H22O4S/c1-5-21-17-7-6-8-18(23-19(20)24-4)15(17)12-22-16-10-9-13(2)11-14(16)3/h6-11H,5,12H2,1-4H3
InChIKeyHZQVJULCWWSEST-UHFFFAOYSA-N
MW346.45 g/mol
LogP5.14
Rot. Bonds6

About [2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] methylsulfanylformate

[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] methylsulfanylformate (PubChem CID 122646167) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is [2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] methylsulfanylformate.

Molecular Properties

Compound Name[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] methylsulfanylformate
PubChem CID122646167
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Name[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] methylsulfanylformate
SMILESCCOc1cccc(OC(=O)SC)c1COc1ccc(C)cc1C
InChIInChI=1S/C19H22O4S/c1-5-21-17-7-6-8-18(23-19(20)24-4)15(17)12-22-16-10-9-13(2)11-14(16)3/h6-11H,5,12H2,1-4H3
InChIKeyHZQVJULCWWSEST-UHFFFAOYSA-N
XLogP5.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.45
LogP ≤ 55.14
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

[3-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methylsulfanylformate
CID 122649818
[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate
CID 122646159
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate
CID 122626551
1-[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea
CID 129038787
N-[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl]-N-methylpropanamide
CID 129038967
1-[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl]-1,3-dimethylurea
CID 129038819
[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645816
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate
CID 122649133
[2-[(2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] N-methylcarbamate
CID 122646178
[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamate
CID 122649555
[2-[(2,4,5-trimethylphenoxy)methyl]phenyl] methylsulfanylformate
CID 122646282
[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate
CID 122646090

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] methylsulfanylformate?
The IUPAC name of [2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] methylsulfanylformate (CID 122646167) is [2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] methylsulfanylformate.
What is the SMILES notation for [2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] methylsulfanylformate?
The canonical SMILES for [2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] methylsulfanylformate is CCOc1cccc(OC(=O)SC)c1COc1ccc(C)cc1C.
What is the InChIKey of [2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] methylsulfanylformate?
The InChIKey is HZQVJULCWWSEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4S/c1-5-21-17-7-6-8-18(23-19(20)24-4)15(17)12-22-16-10-9-13(2)11-14(16)3/h6-11H,5,12H2,1-4H3.
What are the key properties of [2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] methylsulfanylformate?
[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] methylsulfanylformate has a molecular weight of 346.45 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] methylsulfanylformate is sourced from PubChem (CID 122646167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).