2-methyl-5-[3-(naphthalen-1-ylmethylsulfinyl)propyl]-1,3,4-oxadiazole

C17H18N2O2S — CID 75508400

IUPAC2-methyl-5-[3-(naphthalen-1-ylmethylsulfinyl)propyl]-1,3,4-oxadiazole
SMILESCc1nnc(CCCS(=O)Cc2cccc3ccccc23)o1
InChIInChI=1S/C17H18N2O2S/c1-13-18-19-17(21-13)10-5-11-22(20)12-15-8-4-7-14-6-2-3-9-16(14)15/h2-4,6-9H,5,10-12H2,1H3
InChIKeyOBUZBBDCDXTUPH-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.41
Rot. Bonds6

About 2-methyl-5-[3-(naphthalen-1-ylmethylsulfinyl)propyl]-1,3,4-oxadiazole

2-methyl-5-[3-(naphthalen-1-ylmethylsulfinyl)propyl]-1,3,4-oxadiazole (PubChem CID 75508400) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-methyl-5-[3-(naphthalen-1-ylmethylsulfinyl)propyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[3-(naphthalen-1-ylmethylsulfinyl)propyl]-1,3,4-oxadiazole
PubChem CID75508400
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name2-methyl-5-[3-(naphthalen-1-ylmethylsulfinyl)propyl]-1,3,4-oxadiazole
SMILESCc1nnc(CCCS(=O)Cc2cccc3ccccc23)o1
InChIInChI=1S/C17H18N2O2S/c1-13-18-19-17(21-13)10-5-11-22(20)12-15-8-4-7-14-6-2-3-9-16(14)15/h2-4,6-9H,5,10-12H2,1H3
InChIKeyOBUZBBDCDXTUPH-UHFFFAOYSA-N
XLogP3.41
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(naphthalen-1-ylmethylsulfinyl)propan-1-ol
CID 123107319
3-(naphthalen-1-ylmethylsulfinyl)propane-1-sulfonamide
CID 75424555
2,6-dimethyl-3-(naphthalen-1-ylmethylsulfinylmethyl)pyridine
CID 167777125
1-methyl-2-(3-phenylpropylsulfinylmethyl)benzene
CID 91641452
2-methyl-5-(thiophen-2-ylmethyl)-1,3,4-oxadiazole
CID 131065798
2-chloro-5-(naphthalen-1-ylmethylsulfinylmethyl)thiophene
CID 75414313
[2-(naphthalen-1-ylmethylsulfinyl)phenyl]methanol
CID 15312401
2-[(1S)-1-methoxyethyl]-4-[[(S)-naphthalen-1-ylmethylsulfinyl]methyl]-1,3-thiazole
CID 96524217
2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]naphthalene-1-carbaldehyde
CID 43388676
5-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-naphthalen-1-ylimidazolidine-2,4-dione
CID 78766969
1-benzyl-5-chloro-3-methyl-4-[[(R)-naphthalen-1-ylmethylsulfinyl]methyl]pyrazole
CID 95064214
2-(naphthalen-1-ylmethylsulfinyl)-N-propylacetamide
CID 47024696

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-(naphthalen-1-ylmethylsulfinyl)propyl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[3-(naphthalen-1-ylmethylsulfinyl)propyl]-1,3,4-oxadiazole (CID 75508400) is 2-methyl-5-[3-(naphthalen-1-ylmethylsulfinyl)propyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[3-(naphthalen-1-ylmethylsulfinyl)propyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[3-(naphthalen-1-ylmethylsulfinyl)propyl]-1,3,4-oxadiazole is Cc1nnc(CCCS(=O)Cc2cccc3ccccc23)o1.
What is the InChIKey of 2-methyl-5-[3-(naphthalen-1-ylmethylsulfinyl)propyl]-1,3,4-oxadiazole?
The InChIKey is OBUZBBDCDXTUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-13-18-19-17(21-13)10-5-11-22(20)12-15-8-4-7-14-6-2-3-9-16(14)15/h2-4,6-9H,5,10-12H2,1H3.
What are the key properties of 2-methyl-5-[3-(naphthalen-1-ylmethylsulfinyl)propyl]-1,3,4-oxadiazole?
2-methyl-5-[3-(naphthalen-1-ylmethylsulfinyl)propyl]-1,3,4-oxadiazole has a molecular weight of 314.41 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-(naphthalen-1-ylmethylsulfinyl)propyl]-1,3,4-oxadiazole is sourced from PubChem (CID 75508400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).