tert-butyl 2-thiophen-3-ylprop-2-enoate

C11H14O2S — CID 139626969

IUPACtert-butyl 2-thiophen-3-ylprop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)c1ccsc1
InChIInChI=1S/C11H14O2S/c1-8(9-5-6-14-7-9)10(12)13-11(2,3)4/h5-7H,1H2,2-4H3
InChIKeyVBLMVUCMLSYTOZ-UHFFFAOYSA-N
MW210.30 g/mol
LogP3.10
Rot. Bonds2

About tert-butyl 2-thiophen-3-ylprop-2-enoate

tert-butyl 2-thiophen-3-ylprop-2-enoate (PubChem CID 139626969) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is tert-butyl 2-thiophen-3-ylprop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-thiophen-3-ylprop-2-enoate
PubChem CID139626969
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Nametert-butyl 2-thiophen-3-ylprop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)c1ccsc1
InChIInChI=1S/C11H14O2S/c1-8(9-5-6-14-7-9)10(12)13-11(2,3)4/h5-7H,1H2,2-4H3
InChIKeyVBLMVUCMLSYTOZ-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-thiophen-3-ylprop-2-enoate?
The IUPAC name of tert-butyl 2-thiophen-3-ylprop-2-enoate (CID 139626969) is tert-butyl 2-thiophen-3-ylprop-2-enoate.
What is the SMILES notation for tert-butyl 2-thiophen-3-ylprop-2-enoate?
The canonical SMILES for tert-butyl 2-thiophen-3-ylprop-2-enoate is C=C(C(=O)OC(C)(C)C)c1ccsc1.
What is the InChIKey of tert-butyl 2-thiophen-3-ylprop-2-enoate?
The InChIKey is VBLMVUCMLSYTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-8(9-5-6-14-7-9)10(12)13-11(2,3)4/h5-7H,1H2,2-4H3.
What are the key properties of tert-butyl 2-thiophen-3-ylprop-2-enoate?
tert-butyl 2-thiophen-3-ylprop-2-enoate has a molecular weight of 210.30 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-thiophen-3-ylprop-2-enoate is sourced from PubChem (CID 139626969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).