3-(2-phenylethyl)-2H-1,2,4-oxadiazole-5-thione

C10H10N2OS — CID 62956691

IUPAC3-(2-phenylethyl)-2H-1,2,4-oxadiazole-5-thione
SMILESS=c1nc(CCc2ccccc2)[nH]o1
InChIInChI=1S/C10H10N2OS/c14-10-11-9(12-13-10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12,14)
InChIKeyASNKYVLXSCWECJ-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.52
Rot. Bonds3

About 3-(2-phenylethyl)-2H-1,2,4-oxadiazole-5-thione

3-(2-phenylethyl)-2H-1,2,4-oxadiazole-5-thione (PubChem CID 62956691) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is 3-(2-phenylethyl)-2H-1,2,4-oxadiazole-5-thione.

Molecular Properties

Compound Name3-(2-phenylethyl)-2H-1,2,4-oxadiazole-5-thione
PubChem CID62956691
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name3-(2-phenylethyl)-2H-1,2,4-oxadiazole-5-thione
SMILESS=c1nc(CCc2ccccc2)[nH]o1
InChIInChI=1S/C10H10N2OS/c14-10-11-9(12-13-10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12,14)
InChIKeyASNKYVLXSCWECJ-UHFFFAOYSA-N
XLogP2.52
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethyl)-2H-1,2,4-oxadiazole-5-thione?
The IUPAC name of 3-(2-phenylethyl)-2H-1,2,4-oxadiazole-5-thione (CID 62956691) is 3-(2-phenylethyl)-2H-1,2,4-oxadiazole-5-thione.
What is the SMILES notation for 3-(2-phenylethyl)-2H-1,2,4-oxadiazole-5-thione?
The canonical SMILES for 3-(2-phenylethyl)-2H-1,2,4-oxadiazole-5-thione is S=c1nc(CCc2ccccc2)[nH]o1.
What is the InChIKey of 3-(2-phenylethyl)-2H-1,2,4-oxadiazole-5-thione?
The InChIKey is ASNKYVLXSCWECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c14-10-11-9(12-13-10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12,14).
What are the key properties of 3-(2-phenylethyl)-2H-1,2,4-oxadiazole-5-thione?
3-(2-phenylethyl)-2H-1,2,4-oxadiazole-5-thione has a molecular weight of 206.27 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethyl)-2H-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 62956691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).