methyl 2-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]butanoate

C12H18O3S — CID 62395437

IUPACmethyl 2-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]butanoate
SMILESCCC(C(=O)OC)C(O)c1cc(C)sc1C
InChIInChI=1S/C12H18O3S/c1-5-9(12(14)15-4)11(13)10-6-7(2)16-8(10)3/h6,9,11,13H,5H2,1-4H3
InChIKeyNZYYAFPZFMNGRT-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.60
Rot. Bonds4

About methyl 2-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]butanoate

methyl 2-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]butanoate (PubChem CID 62395437) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is methyl 2-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]butanoate
PubChem CID62395437
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Namemethyl 2-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]butanoate
SMILESCCC(C(=O)OC)C(O)c1cc(C)sc1C
InChIInChI=1S/C12H18O3S/c1-5-9(12(14)15-4)11(13)10-6-7(2)16-8(10)3/h6,9,11,13H,5H2,1-4H3
InChIKeyNZYYAFPZFMNGRT-UHFFFAOYSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2,5-dimethylthiophen-3-yl)-2-hydroxyacetate
CID 62214666
methyl 2-[(2,5-dimethylphenyl)-hydroxymethyl]butanoate
CID 62395439
methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]butanoate
CID 114859945
methyl 2-[(2,5-dimethoxyphenyl)-hydroxymethyl]butanoate
CID 62395093
ethyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]propanoate
CID 61498588
methyl 2-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]butanoate
CID 104771637
(2S)-2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylbutanamide
CID 61154263
3-amino-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-4-oxobutanoic acid
CID 64894505
2-(2,5-dimethylthiophen-3-yl)-2-(2-methoxyethylamino)acetic acid
CID 62539805
1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea
CID 71897547
methyl 2-[amino-(2,4,6-trimethylphenyl)methyl]butanoate
CID 116945983
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-hydroxypentanamide
CID 79204774

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]butanoate?
The IUPAC name of methyl 2-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]butanoate (CID 62395437) is methyl 2-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]butanoate.
What is the SMILES notation for methyl 2-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]butanoate?
The canonical SMILES for methyl 2-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]butanoate is CCC(C(=O)OC)C(O)c1cc(C)sc1C.
What is the InChIKey of methyl 2-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]butanoate?
The InChIKey is NZYYAFPZFMNGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-5-9(12(14)15-4)11(13)10-6-7(2)16-8(10)3/h6,9,11,13H,5H2,1-4H3.
What are the key properties of methyl 2-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]butanoate?
methyl 2-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]butanoate has a molecular weight of 242.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]butanoate is sourced from PubChem (CID 62395437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).