4,4-dimethyl-2-thiophen-2-yl-5H-1,3-oxazole

C9H11NOS — CID 5008282

IUPAC4,4-dimethyl-2-thiophen-2-yl-5H-1,3-oxazole
SMILESCC1(C)COC(c2cccs2)=N1
InChIInChI=1S/C9H11NOS/c1-9(2)6-11-8(10-9)7-4-3-5-12-7/h3-5H,6H2,1-2H3
InChIKeyKLKPHMUQDGHCPL-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.30
Rot. Bonds1

About 4,4-dimethyl-2-thiophen-2-yl-5H-1,3-oxazole

4,4-dimethyl-2-thiophen-2-yl-5H-1,3-oxazole (PubChem CID 5008282) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 4,4-dimethyl-2-thiophen-2-yl-5H-1,3-oxazole.

Molecular Properties

Compound Name4,4-dimethyl-2-thiophen-2-yl-5H-1,3-oxazole
PubChem CID5008282
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name4,4-dimethyl-2-thiophen-2-yl-5H-1,3-oxazole
SMILESCC1(C)COC(c2cccs2)=N1
InChIInChI=1S/C9H11NOS/c1-9(2)6-11-8(10-9)7-4-3-5-12-7/h3-5H,6H2,1-2H3
InChIKeyKLKPHMUQDGHCPL-UHFFFAOYSA-N
XLogP2.30
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-thiophen-2-yl-5H-1,3-oxazole?
The IUPAC name of 4,4-dimethyl-2-thiophen-2-yl-5H-1,3-oxazole (CID 5008282) is 4,4-dimethyl-2-thiophen-2-yl-5H-1,3-oxazole.
What is the SMILES notation for 4,4-dimethyl-2-thiophen-2-yl-5H-1,3-oxazole?
The canonical SMILES for 4,4-dimethyl-2-thiophen-2-yl-5H-1,3-oxazole is CC1(C)COC(c2cccs2)=N1.
What is the InChIKey of 4,4-dimethyl-2-thiophen-2-yl-5H-1,3-oxazole?
The InChIKey is KLKPHMUQDGHCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-9(2)6-11-8(10-9)7-4-3-5-12-7/h3-5H,6H2,1-2H3.
What are the key properties of 4,4-dimethyl-2-thiophen-2-yl-5H-1,3-oxazole?
4,4-dimethyl-2-thiophen-2-yl-5H-1,3-oxazole has a molecular weight of 181.26 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-thiophen-2-yl-5H-1,3-oxazole is sourced from PubChem (CID 5008282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).