4-[(1S)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfonylbutanenitrile

C15H17N3O3S — CID 99832004

IUPAC4-[(1S)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfonylbutanenitrile
SMILESCc1ccccc1-c1noc([C@H](C)S(=O)(=O)CCCC#N)n1
InChIInChI=1S/C15H17N3O3S/c1-11-7-3-4-8-13(11)14-17-15(21-18-14)12(2)22(19,20)10-6-5-9-16/h3-4,7-8,12H,5-6,10H2,1-2H3/t12-/m0/s1
InChIKeyKAOIQBQYPYLWRE-LBPRGKRZSA-N
MW319.39 g/mol
LogP2.82
Rot. Bonds6

About 4-[(1S)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfonylbutanenitrile

4-[(1S)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfonylbutanenitrile (PubChem CID 99832004) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 4-[(1S)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfonylbutanenitrile.

Molecular Properties

Compound Name4-[(1S)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfonylbutanenitrile
PubChem CID99832004
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name4-[(1S)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfonylbutanenitrile
SMILESCc1ccccc1-c1noc([C@H](C)S(=O)(=O)CCCC#N)n1
InChIInChI=1S/C15H17N3O3S/c1-11-7-3-4-8-13(11)14-17-15(21-18-14)12(2)22(19,20)10-6-5-9-16/h3-4,7-8,12H,5-6,10H2,1-2H3/t12-/m0/s1
InChIKeyKAOIQBQYPYLWRE-LBPRGKRZSA-N
XLogP2.82
TPSA96.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfonylbutanenitrile?
The IUPAC name of 4-[(1S)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfonylbutanenitrile (CID 99832004) is 4-[(1S)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfonylbutanenitrile.
What is the SMILES notation for 4-[(1S)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfonylbutanenitrile?
The canonical SMILES for 4-[(1S)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfonylbutanenitrile is Cc1ccccc1-c1noc([C@H](C)S(=O)(=O)CCCC#N)n1.
What is the InChIKey of 4-[(1S)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfonylbutanenitrile?
The InChIKey is KAOIQBQYPYLWRE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-11-7-3-4-8-13(11)14-17-15(21-18-14)12(2)22(19,20)10-6-5-9-16/h3-4,7-8,12H,5-6,10H2,1-2H3/t12-/m0/s1.
What are the key properties of 4-[(1S)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfonylbutanenitrile?
4-[(1S)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfonylbutanenitrile has a molecular weight of 319.39 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfonylbutanenitrile is sourced from PubChem (CID 99832004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).