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

C19H22O3S — CID 122626551

IUPAC[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate
SMILESCCc1ccc(OCc2c(C)cccc2OC(=O)SC)c(C)c1
InChIInChI=1S/C19H22O3S/c1-5-15-9-10-17(14(3)11-15)21-12-16-13(2)7-6-8-18(16)22-19(20)23-4/h6-11H,5,12H2,1-4H3
InChIKeySJLZYWDKYDZRTK-UHFFFAOYSA-N
MW330.45 g/mol
LogP5.31
Rot. Bonds5

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

[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate (PubChem CID 122626551) has the molecular formula C19H22O3S and a molecular weight of 330.45 g/mol. Its IUPAC name is [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate.

Molecular Properties

Compound Name[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate
PubChem CID122626551
Molecular FormulaC19H22O3S
Molecular Weight330.45 g/mol
Exact Mass330.13
IUPAC Name[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate
SMILESCCc1ccc(OCc2c(C)cccc2OC(=O)SC)c(C)c1
InChIInChI=1S/C19H22O3S/c1-5-15-9-10-17(14(3)11-15)21-12-16-13(2)7-6-8-18(16)22-19(20)23-4/h6-11H,5,12H2,1-4H3
InChIKeySJLZYWDKYDZRTK-UHFFFAOYSA-N
XLogP5.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.45
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamate
CID 122649822
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-hydroxycarbamothioate
CID 126588503
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-methylcarbamothioate
CID 126587870
O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate
CID 122649829
[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] methylsulfanylformate
CID 122646167
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate
CID 122626526
[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate
CID 122646159
[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122649377
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] acetate
CID 122650109
methyl [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]sulfanylformate
CID 122650086

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate?
The IUPAC name of [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate (CID 122626551) is [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate.
What is the SMILES notation for [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate?
The canonical SMILES for [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate is CCc1ccc(OCc2c(C)cccc2OC(=O)SC)c(C)c1.
What is the InChIKey of [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate?
The InChIKey is SJLZYWDKYDZRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3S/c1-5-15-9-10-17(14(3)11-15)21-12-16-13(2)7-6-8-18(16)22-19(20)23-4/h6-11H,5,12H2,1-4H3.
What are the key properties of [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate?
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate has a molecular weight of 330.45 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate is sourced from PubChem (CID 122626551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).