[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate

C19H21FO3S — CID 122649133

IUPAC[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate
SMILESCCc1cc(C)c(OCc2c(F)cccc2OC(=O)SC)cc1C
InChIInChI=1S/C19H21FO3S/c1-5-14-9-13(3)18(10-12(14)2)22-11-15-16(20)7-6-8-17(15)23-19(21)24-4/h6-10H,5,11H2,1-4H3
InChIKeyVKWKLEIFAQKETD-UHFFFAOYSA-N
MW348.44 g/mol
LogP5.45
Rot. Bonds5

About [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate

[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate (PubChem CID 122649133) has the molecular formula C19H21FO3S and a molecular weight of 348.44 g/mol. Its IUPAC name is [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate.

Molecular Properties

Compound Name[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate
PubChem CID122649133
Molecular FormulaC19H21FO3S
Molecular Weight348.44 g/mol
Exact Mass348.12
IUPAC Name[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate
SMILESCCc1cc(C)c(OCc2c(F)cccc2OC(=O)SC)cc1C
InChIInChI=1S/C19H21FO3S/c1-5-14-9-13(3)18(10-12(14)2)22-11-15-16(20)7-6-8-17(15)23-19(21)24-4/h6-10H,5,11H2,1-4H3
InChIKeyVKWKLEIFAQKETD-UHFFFAOYSA-N
XLogP5.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.44
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate 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

[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamate
CID 122626883
[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate
CID 122646159
O-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamothioate
CID 122649558
[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122649068
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649429
methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-2-oxoacetate
CID 126588290
[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamate
CID 122646293
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate
CID 122626551
[2-[(2,4,5-trimethylphenoxy)methyl]phenyl] methylsulfanylformate
CID 122646282
[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamate
CID 122649555
[3-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methylsulfanylformate
CID 122649818
S-methyl N-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588861

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate?
The IUPAC name of [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate (CID 122649133) is [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate.
What is the SMILES notation for [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate?
The canonical SMILES for [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate is CCc1cc(C)c(OCc2c(F)cccc2OC(=O)SC)cc1C.
What is the InChIKey of [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate?
The InChIKey is VKWKLEIFAQKETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FO3S/c1-5-14-9-13(3)18(10-12(14)2)22-11-15-16(20)7-6-8-17(15)23-19(21)24-4/h6-10H,5,11H2,1-4H3.
What are the key properties of [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate?
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate has a molecular weight of 348.44 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate is sourced from PubChem (CID 122649133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).