tert-butyl 3-(1,3-thiazol-2-yl)prop-2-ynoate

C10H11NO2S — CID 165462610

IUPACtert-butyl 3-(1,3-thiazol-2-yl)prop-2-ynoate
SMILESCC(C)(C)OC(=O)C#Cc1nccs1
InChIInChI=1S/C10H11NO2S/c1-10(2,3)13-9(12)5-4-8-11-6-7-14-8/h6-7H,1-3H3
InChIKeyCASGYQSIVCZRGO-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.84
Rot. Bonds

About tert-butyl 3-(1,3-thiazol-2-yl)prop-2-ynoate

tert-butyl 3-(1,3-thiazol-2-yl)prop-2-ynoate (PubChem CID 165462610) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is tert-butyl 3-(1,3-thiazol-2-yl)prop-2-ynoate.

Molecular Properties

Compound Nametert-butyl 3-(1,3-thiazol-2-yl)prop-2-ynoate
PubChem CID165462610
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Nametert-butyl 3-(1,3-thiazol-2-yl)prop-2-ynoate
SMILESCC(C)(C)OC(=O)C#Cc1nccs1
InChIInChI=1S/C10H11NO2S/c1-10(2,3)13-9(12)5-4-8-11-6-7-14-8/h6-7H,1-3H3
InChIKeyCASGYQSIVCZRGO-UHFFFAOYSA-N
XLogP1.84
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,3-thiazol-2-yl)prop-2-ynoate?
The IUPAC name of tert-butyl 3-(1,3-thiazol-2-yl)prop-2-ynoate (CID 165462610) is tert-butyl 3-(1,3-thiazol-2-yl)prop-2-ynoate.
What is the SMILES notation for tert-butyl 3-(1,3-thiazol-2-yl)prop-2-ynoate?
The canonical SMILES for tert-butyl 3-(1,3-thiazol-2-yl)prop-2-ynoate is CC(C)(C)OC(=O)C#Cc1nccs1.
What is the InChIKey of tert-butyl 3-(1,3-thiazol-2-yl)prop-2-ynoate?
The InChIKey is CASGYQSIVCZRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-10(2,3)13-9(12)5-4-8-11-6-7-14-8/h6-7H,1-3H3.
What are the key properties of tert-butyl 3-(1,3-thiazol-2-yl)prop-2-ynoate?
tert-butyl 3-(1,3-thiazol-2-yl)prop-2-ynoate has a molecular weight of 209.27 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,3-thiazol-2-yl)prop-2-ynoate is sourced from PubChem (CID 165462610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).