O-ethyl 5,5-dimethyl-4H-1,2-oxazole-3-carbothioate

C8H13NO2S — CID 166070033

IUPACO-ethyl 5,5-dimethyl-4H-1,2-oxazole-3-carbothioate
SMILESCCOC(=S)C1=NOC(C)(C)C1
InChIInChI=1S/C8H13NO2S/c1-4-10-7(12)6-5-8(2,3)11-9-6/h4-5H2,1-3H3
InChIKeyAYNWHPQMSNGGTB-UHFFFAOYSA-N
MW187.26 g/mol
LogP1.91
Rot. Bonds2

About O-ethyl 5,5-dimethyl-4H-1,2-oxazole-3-carbothioate

O-ethyl 5,5-dimethyl-4H-1,2-oxazole-3-carbothioate (PubChem CID 166070033) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is O-ethyl 5,5-dimethyl-4H-1,2-oxazole-3-carbothioate.

Molecular Properties

Compound NameO-ethyl 5,5-dimethyl-4H-1,2-oxazole-3-carbothioate
PubChem CID166070033
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC NameO-ethyl 5,5-dimethyl-4H-1,2-oxazole-3-carbothioate
SMILESCCOC(=S)C1=NOC(C)(C)C1
InChIInChI=1S/C8H13NO2S/c1-4-10-7(12)6-5-8(2,3)11-9-6/h4-5H2,1-3H3
InChIKeyAYNWHPQMSNGGTB-UHFFFAOYSA-N
XLogP1.91
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 O-ethyl 5,5-dimethyl-4H-1,2-oxazole-3-carbothioate?
The IUPAC name of O-ethyl 5,5-dimethyl-4H-1,2-oxazole-3-carbothioate (CID 166070033) is O-ethyl 5,5-dimethyl-4H-1,2-oxazole-3-carbothioate.
What is the SMILES notation for O-ethyl 5,5-dimethyl-4H-1,2-oxazole-3-carbothioate?
The canonical SMILES for O-ethyl 5,5-dimethyl-4H-1,2-oxazole-3-carbothioate is CCOC(=S)C1=NOC(C)(C)C1.
What is the InChIKey of O-ethyl 5,5-dimethyl-4H-1,2-oxazole-3-carbothioate?
The InChIKey is AYNWHPQMSNGGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-4-10-7(12)6-5-8(2,3)11-9-6/h4-5H2,1-3H3.
What are the key properties of O-ethyl 5,5-dimethyl-4H-1,2-oxazole-3-carbothioate?
O-ethyl 5,5-dimethyl-4H-1,2-oxazole-3-carbothioate has a molecular weight of 187.26 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 5,5-dimethyl-4H-1,2-oxazole-3-carbothioate is sourced from PubChem (CID 166070033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).