2-[1-(benzenesulfinyl)naphthalen-2-yl]-4,4-dimethyl-5H-1,3-oxazole

C21H19NO2S — CID 10497991

IUPAC2-[1-(benzenesulfinyl)naphthalen-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2ccc3ccccc3c2S(=O)c2ccccc2)=N1
InChIInChI=1S/C21H19NO2S/c1-21(2)14-24-20(22-21)18-13-12-15-8-6-7-11-17(15)19(18)25(23)16-9-4-3-5-10-16/h3-13H,14H2,1-2H3
InChIKeyYNCIWLXTQBDJGO-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.56
Rot. Bonds3

About 2-[1-(benzenesulfinyl)naphthalen-2-yl]-4,4-dimethyl-5H-1,3-oxazole

2-[1-(benzenesulfinyl)naphthalen-2-yl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 10497991) has the molecular formula C21H19NO2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[1-(benzenesulfinyl)naphthalen-2-yl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[1-(benzenesulfinyl)naphthalen-2-yl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID10497991
Molecular FormulaC21H19NO2S
Molecular Weight349.46 g/mol
Exact Mass349.11
IUPAC Name2-[1-(benzenesulfinyl)naphthalen-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2ccc3ccccc3c2S(=O)c2ccccc2)=N1
InChIInChI=1S/C21H19NO2S/c1-21(2)14-24-20(22-21)18-13-12-15-8-6-7-11-17(15)19(18)25(23)16-9-4-3-5-10-16/h3-13H,14H2,1-2H3
InChIKeyYNCIWLXTQBDJGO-UHFFFAOYSA-N
XLogP4.56
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfinyl)naphthalen-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[1-(benzenesulfinyl)naphthalen-2-yl]-4,4-dimethyl-5H-1,3-oxazole (CID 10497991) is 2-[1-(benzenesulfinyl)naphthalen-2-yl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[1-(benzenesulfinyl)naphthalen-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[1-(benzenesulfinyl)naphthalen-2-yl]-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC(c2ccc3ccccc3c2S(=O)c2ccccc2)=N1.
What is the InChIKey of 2-[1-(benzenesulfinyl)naphthalen-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is YNCIWLXTQBDJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2S/c1-21(2)14-24-20(22-21)18-13-12-15-8-6-7-11-17(15)19(18)25(23)16-9-4-3-5-10-16/h3-13H,14H2,1-2H3.
What are the key properties of 2-[1-(benzenesulfinyl)naphthalen-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
2-[1-(benzenesulfinyl)naphthalen-2-yl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 349.46 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfinyl)naphthalen-2-yl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 10497991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).