2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl iodide

C15H16INO2S — CID 121359893

IUPAC2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl iodide
SMILESCCc1ccc(-c2nc(CSCC(=O)I)c(C)o2)cc1
InChIInChI=1S/C15H16INO2S/c1-3-11-4-6-12(7-5-11)15-17-13(10(2)19-15)8-20-9-14(16)18/h4-7H,3,8-9H2,1-2H3
InChIKeyVVLPTOFBSGIPOH-UHFFFAOYSA-N
MW401.27 g/mol
LogP4.41
Rot. Bonds6

About 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl iodide

2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl iodide (PubChem CID 121359893) has the molecular formula C15H16INO2S and a molecular weight of 401.27 g/mol. Its IUPAC name is 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl iodide.

Molecular Properties

Compound Name2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl iodide
PubChem CID121359893
Molecular FormulaC15H16INO2S
Molecular Weight401.27 g/mol
Exact Mass400.99
IUPAC Name2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl iodide
SMILESCCc1ccc(-c2nc(CSCC(=O)I)c(C)o2)cc1
InChIInChI=1S/C15H16INO2S/c1-3-11-4-6-12(7-5-11)15-17-13(10(2)19-15)8-20-9-14(16)18/h4-7H,3,8-9H2,1-2H3
InChIKeyVVLPTOFBSGIPOH-UHFFFAOYSA-N
XLogP4.41
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.27
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl iodide?
The IUPAC name of 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl iodide (CID 121359893) is 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl iodide.
What is the SMILES notation for 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl iodide?
The canonical SMILES for 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl iodide is CCc1ccc(-c2nc(CSCC(=O)I)c(C)o2)cc1.
What is the InChIKey of 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl iodide?
The InChIKey is VVLPTOFBSGIPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16INO2S/c1-3-11-4-6-12(7-5-11)15-17-13(10(2)19-15)8-20-9-14(16)18/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl iodide?
2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl iodide has a molecular weight of 401.27 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl iodide is sourced from PubChem (CID 121359893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).