tert-butyl 2-(1,3-thiazol-2-ylsulfanyl)propanoate

C10H15NO2S2 — CID 64686501

IUPACtert-butyl 2-(1,3-thiazol-2-ylsulfanyl)propanoate
SMILESCC(Sc1nccs1)C(=O)OC(C)(C)C
InChIInChI=1S/C10H15NO2S2/c1-7(8(12)13-10(2,3)4)15-9-11-5-6-14-9/h5-7H,1-4H3
InChIKeyDNXNVTUQFVYJSN-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.97
Rot. Bonds3

About tert-butyl 2-(1,3-thiazol-2-ylsulfanyl)propanoate

tert-butyl 2-(1,3-thiazol-2-ylsulfanyl)propanoate (PubChem CID 64686501) has the molecular formula C10H15NO2S2 and a molecular weight of 245.37 g/mol. Its IUPAC name is tert-butyl 2-(1,3-thiazol-2-ylsulfanyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(1,3-thiazol-2-ylsulfanyl)propanoate
PubChem CID64686501
Molecular FormulaC10H15NO2S2
Molecular Weight245.37 g/mol
Exact Mass245.05
IUPAC Nametert-butyl 2-(1,3-thiazol-2-ylsulfanyl)propanoate
SMILESCC(Sc1nccs1)C(=O)OC(C)(C)C
InChIInChI=1S/C10H15NO2S2/c1-7(8(12)13-10(2,3)4)15-9-11-5-6-14-9/h5-7H,1-4H3
InChIKeyDNXNVTUQFVYJSN-UHFFFAOYSA-N
XLogP2.97
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

Analyze tert-butyl 2-(1,3-thiazol-2-ylsulfanyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,3-thiazol-2-ylsulfanyl)propanoate?
The IUPAC name of tert-butyl 2-(1,3-thiazol-2-ylsulfanyl)propanoate (CID 64686501) is tert-butyl 2-(1,3-thiazol-2-ylsulfanyl)propanoate.
What is the SMILES notation for tert-butyl 2-(1,3-thiazol-2-ylsulfanyl)propanoate?
The canonical SMILES for tert-butyl 2-(1,3-thiazol-2-ylsulfanyl)propanoate is CC(Sc1nccs1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(1,3-thiazol-2-ylsulfanyl)propanoate?
The InChIKey is DNXNVTUQFVYJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S2/c1-7(8(12)13-10(2,3)4)15-9-11-5-6-14-9/h5-7H,1-4H3.
What are the key properties of tert-butyl 2-(1,3-thiazol-2-ylsulfanyl)propanoate?
tert-butyl 2-(1,3-thiazol-2-ylsulfanyl)propanoate has a molecular weight of 245.37 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,3-thiazol-2-ylsulfanyl)propanoate is sourced from PubChem (CID 64686501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).