3-methyl-5-(3-phenylpropylsulfonylmethyl)-1,2,4-oxadiazole

C13H16N2O3S — CID 126804224

IUPAC3-methyl-5-(3-phenylpropylsulfonylmethyl)-1,2,4-oxadiazole
SMILESCc1noc(CS(=O)(=O)CCCc2ccccc2)n1
InChIInChI=1S/C13H16N2O3S/c1-11-14-13(18-15-11)10-19(16,17)9-5-8-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3
InChIKeyPGIXMKVCGGGSHU-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.93
Rot. Bonds6

About 3-methyl-5-(3-phenylpropylsulfonylmethyl)-1,2,4-oxadiazole

3-methyl-5-(3-phenylpropylsulfonylmethyl)-1,2,4-oxadiazole (PubChem CID 126804224) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-methyl-5-(3-phenylpropylsulfonylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-(3-phenylpropylsulfonylmethyl)-1,2,4-oxadiazole
PubChem CID126804224
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3-methyl-5-(3-phenylpropylsulfonylmethyl)-1,2,4-oxadiazole
SMILESCc1noc(CS(=O)(=O)CCCc2ccccc2)n1
InChIInChI=1S/C13H16N2O3S/c1-11-14-13(18-15-11)10-19(16,17)9-5-8-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3
InChIKeyPGIXMKVCGGGSHU-UHFFFAOYSA-N
XLogP1.93
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-[(3-methylphenyl)methylsulfonylmethyl]-1,2,4-oxadiazole
CID 47206585
5-(butylsulfonylmethyl)-3-phenyl-1,2,4-oxadiazole
CID 78876864
N-benzylsulfonyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 97046634
5-(4-chlorophenyl)-3-(3-phenylpropylsulfonylmethyl)-1,2,4-oxadiazole
CID 55746494
3-methyl-5-(methylsulfonylmethyl)-1,2,4-oxadiazole
CID 131114260
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-N-[(1R)-1-phenylethyl]acetamide
CID 94180339
1-tert-butyl-4-(3-phenylpropylsulfonylmethyl)benzene
CID 52541496
4-(3-phenylpropylsulfonylmethyl)benzonitrile
CID 82178242
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111199154
3-methyl-5-(2-phenylethylsulfonylmethyl)-1,2-oxazole
CID 71941898
4-(4-phenylbutylsulfonyl)butylbenzene
CID 70468291
2-[3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfonyl]propyl]-1,3-benzoxazole
CID 47061215

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(3-phenylpropylsulfonylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-(3-phenylpropylsulfonylmethyl)-1,2,4-oxadiazole (CID 126804224) is 3-methyl-5-(3-phenylpropylsulfonylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-(3-phenylpropylsulfonylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-(3-phenylpropylsulfonylmethyl)-1,2,4-oxadiazole is Cc1noc(CS(=O)(=O)CCCc2ccccc2)n1.
What is the InChIKey of 3-methyl-5-(3-phenylpropylsulfonylmethyl)-1,2,4-oxadiazole?
The InChIKey is PGIXMKVCGGGSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-11-14-13(18-15-11)10-19(16,17)9-5-8-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3.
What are the key properties of 3-methyl-5-(3-phenylpropylsulfonylmethyl)-1,2,4-oxadiazole?
3-methyl-5-(3-phenylpropylsulfonylmethyl)-1,2,4-oxadiazole has a molecular weight of 280.35 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(3-phenylpropylsulfonylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 126804224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).