methyl [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]sulfanylformate

C19H22O4S — CID 122650086

IUPACmethyl [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]sulfanylformate
SMILESCCc1ccc(OCc2c(OC)cccc2SC(=O)OC)c(C)c1
InChIInChI=1S/C19H22O4S/c1-5-14-9-10-16(13(2)11-14)23-12-15-17(21-3)7-6-8-18(15)24-19(20)22-4/h6-11H,5,12H2,1-4H3
InChIKeyYUEIVKHJRRQORI-UHFFFAOYSA-N
MW346.45 g/mol
LogP5.00
Rot. Bonds6

About methyl [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]sulfanylformate

methyl [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]sulfanylformate (PubChem CID 122650086) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is methyl [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]sulfanylformate.

Molecular Properties

Compound Namemethyl [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]sulfanylformate
PubChem CID122650086
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Namemethyl [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]sulfanylformate
SMILESCCc1ccc(OCc2c(OC)cccc2SC(=O)OC)c(C)c1
InChIInChI=1S/C19H22O4S/c1-5-14-9-10-16(13(2)11-14)23-12-15-17(21-3)7-6-8-18(15)24-19(20)22-4/h6-11H,5,12H2,1-4H3
InChIKeyYUEIVKHJRRQORI-UHFFFAOYSA-N
XLogP5.00
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 ≤ 55.00
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-methoxyphenyl] propanoate
CID 122626526
S-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122626847
S-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] ethanethioate
CID 122650100
S-methyl 3-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]propanethioate
CID 122626724
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate
CID 122626551
[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122649377
S-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamothioate
CID 122649109
[3-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methylsulfanylformate
CID 122649818
S-[3-cyclopropyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] propanethioate
CID 122626928
[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-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 126587843

Frequently Asked Questions

What is the IUPAC name of methyl [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]sulfanylformate?
The IUPAC name of methyl [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]sulfanylformate (CID 122650086) is methyl [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]sulfanylformate.
What is the SMILES notation for methyl [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]sulfanylformate?
The canonical SMILES for methyl [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]sulfanylformate is CCc1ccc(OCc2c(OC)cccc2SC(=O)OC)c(C)c1.
What is the InChIKey of methyl [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]sulfanylformate?
The InChIKey is YUEIVKHJRRQORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4S/c1-5-14-9-10-16(13(2)11-14)23-12-15-17(21-3)7-6-8-18(15)24-19(20)22-4/h6-11H,5,12H2,1-4H3.
What are the key properties of methyl [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]sulfanylformate?
methyl [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]sulfanylformate has a molecular weight of 346.45 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]sulfanylformate is sourced from PubChem (CID 122650086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).