2-[[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile

C15H15N3OS — CID 106524692

IUPAC2-[[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
SMILESN#CCSCc1nc(C2(c3ccccc3)CCC2)no1
InChIInChI=1S/C15H15N3OS/c16-9-10-20-11-13-17-14(18-19-13)15(7-4-8-15)12-5-2-1-3-6-12/h1-3,5-6H,4,7-8,10-11H2
InChIKeyKFUHXNQKCBCWNS-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.30
Rot. Bonds5

About 2-[[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile

2-[[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile (PubChem CID 106524692) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
PubChem CID106524692
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name2-[[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
SMILESN#CCSCc1nc(C2(c3ccccc3)CCC2)no1
InChIInChI=1S/C15H15N3OS/c16-9-10-20-11-13-17-14(18-19-13)15(7-4-8-15)12-5-2-1-3-6-12/h1-3,5-6H,4,7-8,10-11H2
InChIKeyKFUHXNQKCBCWNS-UHFFFAOYSA-N
XLogP3.30
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The IUPAC name of 2-[[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile (CID 106524692) is 2-[[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile.
What is the SMILES notation for 2-[[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The canonical SMILES for 2-[[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile is N#CCSCc1nc(C2(c3ccccc3)CCC2)no1.
What is the InChIKey of 2-[[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The InChIKey is KFUHXNQKCBCWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c16-9-10-20-11-13-17-14(18-19-13)15(7-4-8-15)12-5-2-1-3-6-12/h1-3,5-6H,4,7-8,10-11H2.
What are the key properties of 2-[[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
2-[[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile has a molecular weight of 285.37 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile is sourced from PubChem (CID 106524692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).