4,4-dimethyl-2-(2-methylsulfanylphenyl)-5H-1,3-oxazole

C12H15NOS — CID 13047584

IUPAC4,4-dimethyl-2-(2-methylsulfanylphenyl)-5H-1,3-oxazole
SMILESCSc1ccccc1C1=NC(C)(C)CO1
InChIInChI=1S/C12H15NOS/c1-12(2)8-14-11(13-12)9-6-4-5-7-10(9)15-3/h4-7H,8H2,1-3H3
InChIKeyLBGKIPVHKNMLJS-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.96
Rot. Bonds2

About 4,4-dimethyl-2-(2-methylsulfanylphenyl)-5H-1,3-oxazole

4,4-dimethyl-2-(2-methylsulfanylphenyl)-5H-1,3-oxazole (PubChem CID 13047584) has the molecular formula C12H15NOS and a molecular weight of 221.33 g/mol. Its IUPAC name is 4,4-dimethyl-2-(2-methylsulfanylphenyl)-5H-1,3-oxazole.

Molecular Properties

Compound Name4,4-dimethyl-2-(2-methylsulfanylphenyl)-5H-1,3-oxazole
PubChem CID13047584
Molecular FormulaC12H15NOS
Molecular Weight221.33 g/mol
Exact Mass221.09
IUPAC Name4,4-dimethyl-2-(2-methylsulfanylphenyl)-5H-1,3-oxazole
SMILESCSc1ccccc1C1=NC(C)(C)CO1
InChIInChI=1S/C12H15NOS/c1-12(2)8-14-11(13-12)9-6-4-5-7-10(9)15-3/h4-7H,8H2,1-3H3
InChIKeyLBGKIPVHKNMLJS-UHFFFAOYSA-N
XLogP2.96
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-Dimethyl-2-phenyl-2-oxazoline
CID 289239
4,4-Dimethyl-2-(2-(methylseleno)phenyl)-2-oxazoline
CID 3517846
2-(2-Methylsulfanylphenyl)-4-phenyl-4,5-dihydro-1,3-oxazole
CID 14853174
(4S)-4-tert-butyl-2-(2-phenylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 10064057
(4S)-4-tert-butyl-2-[2-(trifluoromethylsulfanyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 102359560
2-(2-Methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 19827197
2-(4-fluoro-2-methylsulfanylphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 13439157
2-(4-fluoro-2-methylsulfanylphenyl)-3,4,4-trimethyl-5H-1,3-oxazol-3-ium
CID 17760365
2-[2-Fluoro-6-(1,1-dimethylethylthio)phenyl]-4,4-dimethyl-2-oxazoline
CID 18630015
2-[2-(4-Fluorophenylthio)-4-fluorophenyl]-4,4-dimethyloxazoline
CID 19102214
2-[2-(4-Fluorophenylthio)-6-fluorophenyl]-4,4-dimethyloxazoline
CID 19102227
2-[2-(2-Propynylthio)-3-fluorophenyl]-4,4-dimethyloxazoline
CID 19888971

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(2-methylsulfanylphenyl)-5H-1,3-oxazole?
The IUPAC name of 4,4-dimethyl-2-(2-methylsulfanylphenyl)-5H-1,3-oxazole (CID 13047584) is 4,4-dimethyl-2-(2-methylsulfanylphenyl)-5H-1,3-oxazole.
What is the SMILES notation for 4,4-dimethyl-2-(2-methylsulfanylphenyl)-5H-1,3-oxazole?
The canonical SMILES for 4,4-dimethyl-2-(2-methylsulfanylphenyl)-5H-1,3-oxazole is CSc1ccccc1C1=NC(C)(C)CO1.
What is the InChIKey of 4,4-dimethyl-2-(2-methylsulfanylphenyl)-5H-1,3-oxazole?
The InChIKey is LBGKIPVHKNMLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-12(2)8-14-11(13-12)9-6-4-5-7-10(9)15-3/h4-7H,8H2,1-3H3.
What are the key properties of 4,4-dimethyl-2-(2-methylsulfanylphenyl)-5H-1,3-oxazole?
4,4-dimethyl-2-(2-methylsulfanylphenyl)-5H-1,3-oxazole has a molecular weight of 221.33 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(2-methylsulfanylphenyl)-5H-1,3-oxazole is sourced from PubChem (CID 13047584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).