tert-butyl 3-(3-methylthiophen-2-yl)propanoate

C12H18O2S — CID 174335358

IUPACtert-butyl 3-(3-methylthiophen-2-yl)propanoate
SMILESCc1ccsc1CCC(=O)OC(C)(C)C
InChIInChI=1S/C12H18O2S/c1-9-7-8-15-10(9)5-6-11(13)14-12(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyNCKKSQMXQGFHQO-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.33
Rot. Bonds3

About tert-butyl 3-(3-methylthiophen-2-yl)propanoate

tert-butyl 3-(3-methylthiophen-2-yl)propanoate (PubChem CID 174335358) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is tert-butyl 3-(3-methylthiophen-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(3-methylthiophen-2-yl)propanoate
PubChem CID174335358
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Nametert-butyl 3-(3-methylthiophen-2-yl)propanoate
SMILESCc1ccsc1CCC(=O)OC(C)(C)C
InChIInChI=1S/C12H18O2S/c1-9-7-8-15-10(9)5-6-11(13)14-12(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyNCKKSQMXQGFHQO-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-methylthiophen-2-yl)butan-2-one
CID 11041114
tert-butyl 4-[3-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate
CID 112718187
tert-butyl 3-[(3-ethylthiophen-2-yl)methylamino]propanoate
CID 103259361
tert-butyl 3-[3-(5-chloro-1-methylindol-2-yl)thiophen-2-yl]propanoate
CID 91011145
tert-butyl 3-[5-(fluoromethyl)-2-methylphenyl]propanoate
CID 58798437
tert-butyl 3-(3-amino-4-methylphenyl)propanoate
CID 146019725
methyl N-[2-(3-methylthiophen-2-yl)ethyl]carbamate
CID 115190738
1-(3-methylthiophen-2-yl)heptan-4-one
CID 83929160
3-(3-methylthiophen-2-yl)-1-piperazin-1-ylpropan-1-one
CID 82511099
4,4-dimethyl-1-(3-methylthiophen-2-yl)pentan-3-ol
CID 79995429
2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 164898756
3-(3-methylthiophen-2-yl)propan-1-ol
CID 55267212

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-methylthiophen-2-yl)propanoate?
The IUPAC name of tert-butyl 3-(3-methylthiophen-2-yl)propanoate (CID 174335358) is tert-butyl 3-(3-methylthiophen-2-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(3-methylthiophen-2-yl)propanoate?
The canonical SMILES for tert-butyl 3-(3-methylthiophen-2-yl)propanoate is Cc1ccsc1CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(3-methylthiophen-2-yl)propanoate?
The InChIKey is NCKKSQMXQGFHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-9-7-8-15-10(9)5-6-11(13)14-12(2,3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of tert-butyl 3-(3-methylthiophen-2-yl)propanoate?
tert-butyl 3-(3-methylthiophen-2-yl)propanoate has a molecular weight of 226.34 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methylthiophen-2-yl)propanoate is sourced from PubChem (CID 174335358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).