methyl 3-hydroxy-2-methyl-3-thiophen-2-ylbutanoate

C10H14O3S — CID 72784913

IUPACmethyl 3-hydroxy-2-methyl-3-thiophen-2-ylbutanoate
SMILESCOC(=O)C(C)C(C)(O)c1cccs1
InChIInChI=1S/C10H14O3S/c1-7(9(11)13-3)10(2,12)8-5-4-6-14-8/h4-7,12H,1-3H3
InChIKeyCAUPULJFJOQEOC-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.76
Rot. Bonds3

About methyl 3-hydroxy-2-methyl-3-thiophen-2-ylbutanoate

methyl 3-hydroxy-2-methyl-3-thiophen-2-ylbutanoate (PubChem CID 72784913) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is methyl 3-hydroxy-2-methyl-3-thiophen-2-ylbutanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-methyl-3-thiophen-2-ylbutanoate
PubChem CID72784913
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Namemethyl 3-hydroxy-2-methyl-3-thiophen-2-ylbutanoate
SMILESCOC(=O)C(C)C(C)(O)c1cccs1
InChIInChI=1S/C10H14O3S/c1-7(9(11)13-3)10(2,12)8-5-4-6-14-8/h4-7,12H,1-3H3
InChIKeyCAUPULJFJOQEOC-UHFFFAOYSA-N
XLogP1.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-thiophen-2-ylpropanoate
CID 12819459
methyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate
CID 115353516
3-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]butanamide
CID 111755667
(2S)-2-amino-N-(2-thiophen-2-ylpropan-2-yl)propanamide
CID 119325779
1-hydroxy-1,1-dithiophen-2-ylpropan-2-one
CID 23553455
(1S)-1-amino-2-methyl-1-thiophen-2-ylpropan-1-ol
CID 66989083
2-amino-N-(2-thiophen-2-ylpropan-2-yl)propanamide;hydrochloride
CID 119325781
methyl N-(2-hydroxy-2-thiophen-2-ylpropyl)carbamate
CID 90499737
tert-butyl 3-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]butanoate
CID 110012268
methyl 2-methyl-3-thiophen-2-ylbutanoate
CID 177194529
methyl 2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylacetate
CID 118798449
2-(2-methoxy-3-methylbutan-2-yl)thiophene
CID 58481755

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-methyl-3-thiophen-2-ylbutanoate?
The IUPAC name of methyl 3-hydroxy-2-methyl-3-thiophen-2-ylbutanoate (CID 72784913) is methyl 3-hydroxy-2-methyl-3-thiophen-2-ylbutanoate.
What is the SMILES notation for methyl 3-hydroxy-2-methyl-3-thiophen-2-ylbutanoate?
The canonical SMILES for methyl 3-hydroxy-2-methyl-3-thiophen-2-ylbutanoate is COC(=O)C(C)C(C)(O)c1cccs1.
What is the InChIKey of methyl 3-hydroxy-2-methyl-3-thiophen-2-ylbutanoate?
The InChIKey is CAUPULJFJOQEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-7(9(11)13-3)10(2,12)8-5-4-6-14-8/h4-7,12H,1-3H3.
What are the key properties of methyl 3-hydroxy-2-methyl-3-thiophen-2-ylbutanoate?
methyl 3-hydroxy-2-methyl-3-thiophen-2-ylbutanoate has a molecular weight of 214.29 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-methyl-3-thiophen-2-ylbutanoate is sourced from PubChem (CID 72784913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).