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

C21H26O3S — CID 122626724

IUPACS-methyl 3-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]propanethioate
SMILESCCc1ccc(OCc2c(CCC(=O)SC)cccc2OC)c(C)c1
InChIInChI=1S/C21H26O3S/c1-5-16-9-11-19(15(2)13-16)24-14-18-17(10-12-21(22)25-4)7-6-8-20(18)23-3/h6-9,11,13H,5,10,12,14H2,1-4H3
InChIKeyQXKJHJNFKSVBJX-UHFFFAOYSA-N
MW358.50 g/mol
LogP4.97
Rot. Bonds8

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

S-methyl 3-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]propanethioate (PubChem CID 122626724) has the molecular formula C21H26O3S and a molecular weight of 358.50 g/mol. Its IUPAC name is S-methyl 3-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]propanethioate.

Molecular Properties

Compound NameS-methyl 3-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]propanethioate
PubChem CID122626724
Molecular FormulaC21H26O3S
Molecular Weight358.50 g/mol
Exact Mass358.16
IUPAC NameS-methyl 3-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]propanethioate
SMILESCCc1ccc(OCc2c(CCC(=O)SC)cccc2OC)c(C)c1
InChIInChI=1S/C21H26O3S/c1-5-16-9-11-19(15(2)13-16)24-14-18-17(10-12-21(22)25-4)7-6-8-20(18)23-3/h6-9,11,13H,5,10,12,14H2,1-4H3
InChIKeyQXKJHJNFKSVBJX-UHFFFAOYSA-N
XLogP4.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 54.97
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

[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate
CID 122626526
methyl [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]sulfanylformate
CID 122650086
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate
CID 122626551
S-methyl N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 126587843
3-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]-N-methylpropanamide
CID 122626549
[3-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methylsulfanylformate
CID 122649818
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-methylcarbamothioate
CID 126587870
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]carbamothioate
CID 126587842
S-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122626847
[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122649377
N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxypropanamide
CID 126589342

Frequently Asked Questions

What is the IUPAC name of S-methyl 3-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]propanethioate?
The IUPAC name of S-methyl 3-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]propanethioate (CID 122626724) is S-methyl 3-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]propanethioate.
What is the SMILES notation for S-methyl 3-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]propanethioate?
The canonical SMILES for S-methyl 3-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]propanethioate is CCc1ccc(OCc2c(CCC(=O)SC)cccc2OC)c(C)c1.
What is the InChIKey of S-methyl 3-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]propanethioate?
The InChIKey is QXKJHJNFKSVBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3S/c1-5-16-9-11-19(15(2)13-16)24-14-18-17(10-12-21(22)25-4)7-6-8-20(18)23-3/h6-9,11,13H,5,10,12,14H2,1-4H3.
What are the key properties of S-methyl 3-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]propanethioate?
S-methyl 3-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]propanethioate has a molecular weight of 358.50 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 3-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]propanethioate is sourced from PubChem (CID 122626724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).