3-(3,4-dihydro-2H-chromen-4-yl)-2H-1,2,4-oxadiazole-5-thione

C11H10N2O2S — CID 65405652

IUPAC3-(3,4-dihydro-2H-chromen-4-yl)-2H-1,2,4-oxadiazole-5-thione
SMILESS=c1nc(C2CCOc3ccccc32)[nH]o1
InChIInChI=1S/C11H10N2O2S/c16-11-12-10(13-15-11)8-5-6-14-9-4-2-1-3-7(8)9/h1-4,8H,5-6H2,(H,12,13,16)
InChIKeyFUVXMKFYUFIHET-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.65
Rot. Bonds1

About 3-(3,4-dihydro-2H-chromen-4-yl)-2H-1,2,4-oxadiazole-5-thione

3-(3,4-dihydro-2H-chromen-4-yl)-2H-1,2,4-oxadiazole-5-thione (PubChem CID 65405652) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-chromen-4-yl)-2H-1,2,4-oxadiazole-5-thione.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-chromen-4-yl)-2H-1,2,4-oxadiazole-5-thione
PubChem CID65405652
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name3-(3,4-dihydro-2H-chromen-4-yl)-2H-1,2,4-oxadiazole-5-thione
SMILESS=c1nc(C2CCOc3ccccc32)[nH]o1
InChIInChI=1S/C11H10N2O2S/c16-11-12-10(13-15-11)8-5-6-14-9-4-2-1-3-7(8)9/h1-4,8H,5-6H2,(H,12,13,16)
InChIKeyFUVXMKFYUFIHET-UHFFFAOYSA-N
XLogP2.65
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydro-2H-chromen-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476665
3-cyclopropyl-5-(3,4-dihydro-2H-chromen-4-yl)-1H-1,2,4-triazole
CID 55227631
5-(3,4-dihydro-2H-chromen-4-yl)-3-phenyl-1H-1,2,4-triazole
CID 63708320
3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-amine
CID 65406401
1-[5-(3,4-dihydro-2H-chromen-4-yl)-1H-1,2,4-triazol-3-yl]ethanamine
CID 65404677
2-(3,4-dihydro-2H-chromen-4-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 65407342
2-(3,4-dihydro-2H-chromen-4-yl)-1H-imidazole-5-carbaldehyde
CID 65404715
3-bromo-5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole
CID 112571434
2-(3,4-dihydro-2H-chromen-4-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 65408494
5-(azetidin-3-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole
CID 65413082
3-(3,4-dihydro-2H-chromen-4-yl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104914990
4-chloro-2-(3,4-dihydro-2H-chromen-4-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 65407159

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-chromen-4-yl)-2H-1,2,4-oxadiazole-5-thione?
The IUPAC name of 3-(3,4-dihydro-2H-chromen-4-yl)-2H-1,2,4-oxadiazole-5-thione (CID 65405652) is 3-(3,4-dihydro-2H-chromen-4-yl)-2H-1,2,4-oxadiazole-5-thione.
What is the SMILES notation for 3-(3,4-dihydro-2H-chromen-4-yl)-2H-1,2,4-oxadiazole-5-thione?
The canonical SMILES for 3-(3,4-dihydro-2H-chromen-4-yl)-2H-1,2,4-oxadiazole-5-thione is S=c1nc(C2CCOc3ccccc32)[nH]o1.
What is the InChIKey of 3-(3,4-dihydro-2H-chromen-4-yl)-2H-1,2,4-oxadiazole-5-thione?
The InChIKey is FUVXMKFYUFIHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c16-11-12-10(13-15-11)8-5-6-14-9-4-2-1-3-7(8)9/h1-4,8H,5-6H2,(H,12,13,16).
What are the key properties of 3-(3,4-dihydro-2H-chromen-4-yl)-2H-1,2,4-oxadiazole-5-thione?
3-(3,4-dihydro-2H-chromen-4-yl)-2H-1,2,4-oxadiazole-5-thione has a molecular weight of 234.28 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-chromen-4-yl)-2H-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 65405652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).