2-benzyl-1,2-oxazole-3-thione

C10H9NOS — CID 12588224

IUPAC2-benzyl-1,2-oxazole-3-thione
SMILESS=c1ccon1Cc1ccccc1
InChIInChI=1S/C10H9NOS/c13-10-6-7-12-11(10)8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyIDTJKEPTZUWLKQ-UHFFFAOYSA-N
MW191.26 g/mol
LogP2.86
Rot. Bonds2

About 2-benzyl-1,2-oxazole-3-thione

2-benzyl-1,2-oxazole-3-thione (PubChem CID 12588224) has the molecular formula C10H9NOS and a molecular weight of 191.26 g/mol. Its IUPAC name is 2-benzyl-1,2-oxazole-3-thione.

Molecular Properties

Compound Name2-benzyl-1,2-oxazole-3-thione
PubChem CID12588224
Molecular FormulaC10H9NOS
Molecular Weight191.26 g/mol
Exact Mass191.04
IUPAC Name2-benzyl-1,2-oxazole-3-thione
SMILESS=c1ccon1Cc1ccccc1
InChIInChI=1S/C10H9NOS/c13-10-6-7-12-11(10)8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyIDTJKEPTZUWLKQ-UHFFFAOYSA-N
XLogP2.86
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-1,2-oxazolidine-3-thione
CID 88823942
1,2,5-tribenzylpyrrole
CID 15072584
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CID 174541492
phenyl(113C)methylbenzene
CID 11194569
2-benzyl-1,2,4-oxadiazolidine-3,5-dione
CID 15307818
(1R,5R)-3-benzyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 88764245
1,2-dibenzylpyrrole
CID 15912413
1-benzyl-1,3-diazetidine
CID 67702530
2-benzyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole
CID 72622975
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
(4S,5S)-1,3-dibenzyl-4,5-diphenylimidazolidine-2-thione
CID 24767043
3-benzyl-4-phenyl-1,3-thiazole-2-thione
CID 4601338

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,2-oxazole-3-thione?
The IUPAC name of 2-benzyl-1,2-oxazole-3-thione (CID 12588224) is 2-benzyl-1,2-oxazole-3-thione.
What is the SMILES notation for 2-benzyl-1,2-oxazole-3-thione?
The canonical SMILES for 2-benzyl-1,2-oxazole-3-thione is S=c1ccon1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1,2-oxazole-3-thione?
The InChIKey is IDTJKEPTZUWLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS/c13-10-6-7-12-11(10)8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 2-benzyl-1,2-oxazole-3-thione?
2-benzyl-1,2-oxazole-3-thione has a molecular weight of 191.26 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,2-oxazole-3-thione is sourced from PubChem (CID 12588224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).