tert-butyl 2-thiophen-2-ylpropanoate

C11H16O2S — CID 66337067

IUPACtert-butyl 2-thiophen-2-ylpropanoate
SMILESCC(C(=O)OC(C)(C)C)c1cccs1
InChIInChI=1S/C11H16O2S/c1-8(9-6-5-7-14-9)10(12)13-11(2,3)4/h5-8H,1-4H3
InChIKeyVYEOIYAFRWBDTL-UHFFFAOYSA-N
MW212.31 g/mol
LogP3.19
Rot. Bonds2

About tert-butyl 2-thiophen-2-ylpropanoate

tert-butyl 2-thiophen-2-ylpropanoate (PubChem CID 66337067) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is tert-butyl 2-thiophen-2-ylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-thiophen-2-ylpropanoate
PubChem CID66337067
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Nametert-butyl 2-thiophen-2-ylpropanoate
SMILESCC(C(=O)OC(C)(C)C)c1cccs1
InChIInChI=1S/C11H16O2S/c1-8(9-6-5-7-14-9)10(12)13-11(2,3)4/h5-8H,1-4H3
InChIKeyVYEOIYAFRWBDTL-UHFFFAOYSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-thiophen-2-ylpropanoate
CID 12819459
3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoic acid
CID 20544905
tert-butyl 2-(1-thiophen-2-ylethylamino)propanoate
CID 64686931
tert-butyl N-(1-thiophen-2-ylethyl)carbamate
CID 63788673
tert-butyl 2-methyl-3-oxo-3-thiophen-2-ylpropanoate
CID 66338153
tert-butyl 2-(1-thiophen-2-ylpropylamino)propanoate
CID 66338688
tert-butyl N-[2-methyl-1-[[(2R)-2-thiophen-2-ylpropanoyl]amino]propan-2-yl]carbamate
CID 95933406
tert-butyl 2-[(2S)-2-thiophen-2-ylpropanoyl]pyrazolidine-1-carboxylate
CID 97329133
tert-butyl 2-[(2R)-2-thiophen-2-ylpropanoyl]pyrazolidine-1-carboxylate
CID 97329132
tert-butyl 2-[(2-methoxy-2-oxoethyl)amino]-2-thiophen-2-ylacetate
CID 19834269
tert-butyl 2-amino-3-[(2-methoxy-2-oxo-1-thiophen-2-ylethyl)amino]-3-oxopropanoate
CID 67924715
tert-butyl 4-(2-amino-1-thiophen-2-ylpropyl)piperazine-1-carboxylate
CID 104933493

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-thiophen-2-ylpropanoate?
The IUPAC name of tert-butyl 2-thiophen-2-ylpropanoate (CID 66337067) is tert-butyl 2-thiophen-2-ylpropanoate.
What is the SMILES notation for tert-butyl 2-thiophen-2-ylpropanoate?
The canonical SMILES for tert-butyl 2-thiophen-2-ylpropanoate is CC(C(=O)OC(C)(C)C)c1cccs1.
What is the InChIKey of tert-butyl 2-thiophen-2-ylpropanoate?
The InChIKey is VYEOIYAFRWBDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-8(9-6-5-7-14-9)10(12)13-11(2,3)4/h5-8H,1-4H3.
What are the key properties of tert-butyl 2-thiophen-2-ylpropanoate?
tert-butyl 2-thiophen-2-ylpropanoate has a molecular weight of 212.31 g/mol, XLogP of 3.19, 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-2-ylpropanoate is sourced from PubChem (CID 66337067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).