S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] ethanethioate

C17H17IO2S — CID 122646219

IUPACS-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] ethanethioate
SMILESCC(=O)Sc1cccc(I)c1COc1ccc(C)cc1C
InChIInChI=1S/C17H17IO2S/c1-11-7-8-16(12(2)9-11)20-10-14-15(18)5-4-6-17(14)21-13(3)19/h4-9H,10H2,1-3H3
InChIKeyOQOZJUUORUGUOX-UHFFFAOYSA-N
MW412.29 g/mol
LogP5.13
Rot. Bonds4

About S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] ethanethioate

S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] ethanethioate (PubChem CID 122646219) has the molecular formula C17H17IO2S and a molecular weight of 412.29 g/mol. Its IUPAC name is S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] ethanethioate
PubChem CID122646219
Molecular FormulaC17H17IO2S
Molecular Weight412.29 g/mol
Exact Mass412.00
IUPAC NameS-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] ethanethioate
SMILESCC(=O)Sc1cccc(I)c1COc1ccc(C)cc1C
InChIInChI=1S/C17H17IO2S/c1-11-7-8-16(12(2)9-11)20-10-14-15(18)5-4-6-17(14)21-13(3)19/h4-9H,10H2,1-3H3
InChIKeyOQOZJUUORUGUOX-UHFFFAOYSA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.29
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] N-methylcarbamothioate
CID 122646196
S-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] ethanethioate
CID 122650100
S-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] ethanethioate
CID 122649579
S-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] ethanethioate
CID 122646349
2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzamide
CID 118244198
methyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate
CID 121367532
[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate
CID 122646159
[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] methylsulfanylformate
CID 122646167
[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645816
1-[3-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]-3-methylurea
CID 129038805
methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamate
CID 129038436
methyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate
CID 121367533

Frequently Asked Questions

What is the IUPAC name of S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] ethanethioate?
The IUPAC name of S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] ethanethioate (CID 122646219) is S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] ethanethioate.
What is the SMILES notation for S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] ethanethioate?
The canonical SMILES for S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] ethanethioate is CC(=O)Sc1cccc(I)c1COc1ccc(C)cc1C.
What is the InChIKey of S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] ethanethioate?
The InChIKey is OQOZJUUORUGUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IO2S/c1-11-7-8-16(12(2)9-11)20-10-14-15(18)5-4-6-17(14)21-13(3)19/h4-9H,10H2,1-3H3.
What are the key properties of S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] ethanethioate?
S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] ethanethioate has a molecular weight of 412.29 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] ethanethioate is sourced from PubChem (CID 122646219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).