3-methyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile

C11H17N3OS — CID 106525367

IUPAC3-methyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
SMILESCCCSCc1noc(CC(C)CC#N)n1
InChIInChI=1S/C11H17N3OS/c1-3-6-16-8-10-13-11(15-14-10)7-9(2)4-5-12/h9H,3-4,6-8H2,1-2H3
InChIKeyPSCDXJQGGGDDJG-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.81
Rot. Bonds7

About 3-methyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile

3-methyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile (PubChem CID 106525367) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-methyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile.

Molecular Properties

Compound Name3-methyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
PubChem CID106525367
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name3-methyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
SMILESCCCSCc1noc(CC(C)CC#N)n1
InChIInChI=1S/C11H17N3OS/c1-3-6-16-8-10-13-11(15-14-10)7-9(2)4-5-12/h9H,3-4,6-8H2,1-2H3
InChIKeyPSCDXJQGGGDDJG-UHFFFAOYSA-N
XLogP2.81
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525746
N-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 65129866
2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanol
CID 43502586
3-methyl-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanenitrile
CID 106523800
2-methoxy-3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 103157726
3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 81072564
2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine
CID 43249524
N-methyl-1-phenyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 65134246
3-methyl-4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524476
3-methyl-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106526632
2-methyl-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 65134879
4-methyl-3-[2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]pentan-1-amine
CID 65129679

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The IUPAC name of 3-methyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile (CID 106525367) is 3-methyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile.
What is the SMILES notation for 3-methyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The canonical SMILES for 3-methyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile is CCCSCc1noc(CC(C)CC#N)n1.
What is the InChIKey of 3-methyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The InChIKey is PSCDXJQGGGDDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-3-6-16-8-10-13-11(15-14-10)7-9(2)4-5-12/h9H,3-4,6-8H2,1-2H3.
What are the key properties of 3-methyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
3-methyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile has a molecular weight of 239.34 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile is sourced from PubChem (CID 106525367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).