2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-5-(2-iodopropan-2-yl)-1,3-oxazole

C13H22INOS — CID 126513856

IUPAC2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-5-(2-iodopropan-2-yl)-1,3-oxazole
SMILESCC(C)(C)CSCCc1ncc(C(C)(C)I)o1
InChIInChI=1S/C13H22INOS/c1-12(2,3)9-17-7-6-11-15-8-10(16-11)13(4,5)14/h8H,6-7,9H2,1-5H3
InChIKeyIZHLJOCOUJXDAO-UHFFFAOYSA-N
MW367.30 g/mol
LogP4.67
Rot. Bonds5

About 2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-5-(2-iodopropan-2-yl)-1,3-oxazole

2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-5-(2-iodopropan-2-yl)-1,3-oxazole (PubChem CID 126513856) has the molecular formula C13H22INOS and a molecular weight of 367.30 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-5-(2-iodopropan-2-yl)-1,3-oxazole.

Molecular Properties

Compound Name2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-5-(2-iodopropan-2-yl)-1,3-oxazole
PubChem CID126513856
Molecular FormulaC13H22INOS
Molecular Weight367.30 g/mol
Exact Mass367.05
IUPAC Name2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-5-(2-iodopropan-2-yl)-1,3-oxazole
SMILESCC(C)(C)CSCCc1ncc(C(C)(C)I)o1
InChIInChI=1S/C13H22INOS/c1-12(2,3)9-17-7-6-11-15-8-10(16-11)13(4,5)14/h8H,6-7,9H2,1-5H3
InChIKeyIZHLJOCOUJXDAO-UHFFFAOYSA-N
XLogP4.67
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.30
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-5-(2-iodopropan-2-yl)-1,3-oxazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-5-(2-iodopropan-2-yl)-1,3-oxazole?
The IUPAC name of 2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-5-(2-iodopropan-2-yl)-1,3-oxazole (CID 126513856) is 2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-5-(2-iodopropan-2-yl)-1,3-oxazole.
What is the SMILES notation for 2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-5-(2-iodopropan-2-yl)-1,3-oxazole?
The canonical SMILES for 2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-5-(2-iodopropan-2-yl)-1,3-oxazole is CC(C)(C)CSCCc1ncc(C(C)(C)I)o1.
What is the InChIKey of 2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-5-(2-iodopropan-2-yl)-1,3-oxazole?
The InChIKey is IZHLJOCOUJXDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22INOS/c1-12(2,3)9-17-7-6-11-15-8-10(16-11)13(4,5)14/h8H,6-7,9H2,1-5H3.
What are the key properties of 2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-5-(2-iodopropan-2-yl)-1,3-oxazole?
2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-5-(2-iodopropan-2-yl)-1,3-oxazole has a molecular weight of 367.30 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-5-(2-iodopropan-2-yl)-1,3-oxazole is sourced from PubChem (CID 126513856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).