S-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] ethanethioate

C21H26O2S — CID 122649579

IUPACS-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] ethanethioate
SMILESCCc1cc(C)c(OCc2c(CC)cccc2SC(C)=O)cc1C
InChIInChI=1S/C21H26O2S/c1-6-17-9-8-10-21(24-16(5)22)19(17)13-23-20-12-14(3)18(7-2)11-15(20)4/h8-12H,6-7,13H2,1-5H3
InChIKeyOWEZGGTZGUDYMM-UHFFFAOYSA-N
MW342.50 g/mol
LogP5.65
Rot. Bonds6

About S-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] ethanethioate

S-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] ethanethioate (PubChem CID 122649579) has the molecular formula C21H26O2S and a molecular weight of 342.50 g/mol. Its IUPAC name is S-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] ethanethioate
PubChem CID122649579
Molecular FormulaC21H26O2S
Molecular Weight342.50 g/mol
Exact Mass342.17
IUPAC NameS-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] ethanethioate
SMILESCCc1cc(C)c(OCc2c(CC)cccc2SC(C)=O)cc1C
InChIInChI=1S/C21H26O2S/c1-6-17-9-8-10-21(24-16(5)22)19(17)13-23-20-12-14(3)18(7-2)11-15(20)4/h8-12H,6-7,13H2,1-5H3
InChIKeyOWEZGGTZGUDYMM-UHFFFAOYSA-N
XLogP5.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.50
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] N-methylcarbamothioate
CID 122626861
S-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122649578
S-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] ethanethioate
CID 122646349
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649429
S-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] ethanethioate
CID 122650100
S-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122626847
S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] ethanethioate
CID 122646219
3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride
CID 121367485
3-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanethioamide
CID 122626856
O-ethyl N-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588414
2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-N-methylacetamide
CID 126589388
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate
CID 122649133

Frequently Asked Questions

What is the IUPAC name of S-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] ethanethioate?
The IUPAC name of S-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] ethanethioate (CID 122649579) is S-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] ethanethioate.
What is the SMILES notation for S-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] ethanethioate?
The canonical SMILES for S-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] ethanethioate is CCc1cc(C)c(OCc2c(CC)cccc2SC(C)=O)cc1C.
What is the InChIKey of S-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] ethanethioate?
The InChIKey is OWEZGGTZGUDYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2S/c1-6-17-9-8-10-21(24-16(5)22)19(17)13-23-20-12-14(3)18(7-2)11-15(20)4/h8-12H,6-7,13H2,1-5H3.
What are the key properties of S-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] ethanethioate?
S-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] ethanethioate has a molecular weight of 342.50 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] ethanethioate is sourced from PubChem (CID 122649579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).