5-tert-butyl-2-(2-methylsulfonylethylsulfanylmethyl)-1,3-oxazole

C11H19NO3S2 — CID 56782787

IUPAC5-tert-butyl-2-(2-methylsulfonylethylsulfanylmethyl)-1,3-oxazole
SMILESCC(C)(C)c1cnc(CSCCS(C)(=O)=O)o1
InChIInChI=1S/C11H19NO3S2/c1-11(2,3)9-7-12-10(15-9)8-16-5-6-17(4,13)14/h7H,5-6,8H2,1-4H3
InChIKeyANVJPLWJZPFXJQ-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.25
Rot. Bonds5

About 5-tert-butyl-2-(2-methylsulfonylethylsulfanylmethyl)-1,3-oxazole

5-tert-butyl-2-(2-methylsulfonylethylsulfanylmethyl)-1,3-oxazole (PubChem CID 56782787) has the molecular formula C11H19NO3S2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 5-tert-butyl-2-(2-methylsulfonylethylsulfanylmethyl)-1,3-oxazole.

Molecular Properties

Compound Name5-tert-butyl-2-(2-methylsulfonylethylsulfanylmethyl)-1,3-oxazole
PubChem CID56782787
Molecular FormulaC11H19NO3S2
Molecular Weight277.41 g/mol
Exact Mass277.08
IUPAC Name5-tert-butyl-2-(2-methylsulfonylethylsulfanylmethyl)-1,3-oxazole
SMILESCC(C)(C)c1cnc(CSCCS(C)(=O)=O)o1
InChIInChI=1S/C11H19NO3S2/c1-11(2,3)9-7-12-10(15-9)8-16-5-6-17(4,13)14/h7H,5-6,8H2,1-4H3
InChIKeyANVJPLWJZPFXJQ-UHFFFAOYSA-N
XLogP2.25
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-2-(2-methylsulfonylethylsulfanylmethyl)-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 5-tert-butyl-2-(2-methylsulfonylethylsulfanylmethyl)-1,3-oxazole?
The IUPAC name of 5-tert-butyl-2-(2-methylsulfonylethylsulfanylmethyl)-1,3-oxazole (CID 56782787) is 5-tert-butyl-2-(2-methylsulfonylethylsulfanylmethyl)-1,3-oxazole.
What is the SMILES notation for 5-tert-butyl-2-(2-methylsulfonylethylsulfanylmethyl)-1,3-oxazole?
The canonical SMILES for 5-tert-butyl-2-(2-methylsulfonylethylsulfanylmethyl)-1,3-oxazole is CC(C)(C)c1cnc(CSCCS(C)(=O)=O)o1.
What is the InChIKey of 5-tert-butyl-2-(2-methylsulfonylethylsulfanylmethyl)-1,3-oxazole?
The InChIKey is ANVJPLWJZPFXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S2/c1-11(2,3)9-7-12-10(15-9)8-16-5-6-17(4,13)14/h7H,5-6,8H2,1-4H3.
What are the key properties of 5-tert-butyl-2-(2-methylsulfonylethylsulfanylmethyl)-1,3-oxazole?
5-tert-butyl-2-(2-methylsulfonylethylsulfanylmethyl)-1,3-oxazole has a molecular weight of 277.41 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(2-methylsulfonylethylsulfanylmethyl)-1,3-oxazole is sourced from PubChem (CID 56782787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).