tert-butyl 2,3-dihydro-1,2-thiazole-3-carboxylate

C8H13NO2S — CID 141036396

IUPACtert-butyl 2,3-dihydro-1,2-thiazole-3-carboxylate
SMILESCC(C)(C)OC(=O)C1C=CSN1
InChIInChI=1S/C8H13NO2S/c1-8(2,3)11-7(10)6-4-5-12-9-6/h4-6,9H,1-3H3
InChIKeyHATAOBYZXPDEIG-UHFFFAOYSA-N
MW187.26 g/mol
LogP1.46
Rot. Bonds1

About tert-butyl 2,3-dihydro-1,2-thiazole-3-carboxylate

tert-butyl 2,3-dihydro-1,2-thiazole-3-carboxylate (PubChem CID 141036396) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is tert-butyl 2,3-dihydro-1,2-thiazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,3-dihydro-1,2-thiazole-3-carboxylate
PubChem CID141036396
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Nametert-butyl 2,3-dihydro-1,2-thiazole-3-carboxylate
SMILESCC(C)(C)OC(=O)C1C=CSN1
InChIInChI=1S/C8H13NO2S/c1-8(2,3)11-7(10)6-4-5-12-9-6/h4-6,9H,1-3H3
InChIKeyHATAOBYZXPDEIG-UHFFFAOYSA-N
XLogP1.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3-dihydro-1,2-thiazole-3-carboxylate?
The IUPAC name of tert-butyl 2,3-dihydro-1,2-thiazole-3-carboxylate (CID 141036396) is tert-butyl 2,3-dihydro-1,2-thiazole-3-carboxylate.
What is the SMILES notation for tert-butyl 2,3-dihydro-1,2-thiazole-3-carboxylate?
The canonical SMILES for tert-butyl 2,3-dihydro-1,2-thiazole-3-carboxylate is CC(C)(C)OC(=O)C1C=CSN1.
What is the InChIKey of tert-butyl 2,3-dihydro-1,2-thiazole-3-carboxylate?
The InChIKey is HATAOBYZXPDEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-8(2,3)11-7(10)6-4-5-12-9-6/h4-6,9H,1-3H3.
What are the key properties of tert-butyl 2,3-dihydro-1,2-thiazole-3-carboxylate?
tert-butyl 2,3-dihydro-1,2-thiazole-3-carboxylate has a molecular weight of 187.26 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3-dihydro-1,2-thiazole-3-carboxylate is sourced from PubChem (CID 141036396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).