2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methyl-3-thiophen-2-ylpropanoic acid

C14H24O5S — CID 160563507

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methyl-3-thiophen-2-ylpropanoic acid
SMILESCC(Cc1cccs1)C(=O)O.CCC(CO)(CO)CO
InChIInChI=1S/C8H10O2S.C6H14O3/c1-6(8(9)10)5-7-3-2-4-11-7;1-2-6(3-7,4-8)5-9/h2-4,6H,5H2,1H3,(H,9,10);7-9H,2-5H2,1H3
InChIKeyQZPUTDBPMLNVON-UHFFFAOYSA-N
MW304.41 g/mol
LogP1.37
Rot. Bonds7

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methyl-3-thiophen-2-ylpropanoic acid

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methyl-3-thiophen-2-ylpropanoic acid (PubChem CID 160563507) has the molecular formula C14H24O5S and a molecular weight of 304.41 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methyl-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methyl-3-thiophen-2-ylpropanoic acid
PubChem CID160563507
Molecular FormulaC14H24O5S
Molecular Weight304.41 g/mol
Exact Mass304.13
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methyl-3-thiophen-2-ylpropanoic acid
SMILESCC(Cc1cccs1)C(=O)O.CCC(CO)(CO)CO
InChIInChI=1S/C8H10O2S.C6H14O3/c1-6(8(9)10)5-7-3-2-4-11-7;1-2-6(3-7,4-8)5-9/h2-4,6H,5H2,1H3,(H,9,10);7-9H,2-5H2,1H3
InChIKeyQZPUTDBPMLNVON-UHFFFAOYSA-N
XLogP1.37
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-methyl-4-thiophen-2-ylbutan-2-one
CID 59063213
2,3-dimethyl-4-thiophen-2-ylbutanoic acid
CID 81007832
N-[2-ethyl-2-(hydroxymethyl)butyl]-2-thiophen-2-ylacetamide
CID 113331524
2-hydroxy-3-thiophen-2-ylpropanoic acid
CID 57167888
(2R)-2-hydroxy-3-thiophen-2-ylpropanoic acid
CID 39236389
N-[2-ethyl-2-(hydroxymethyl)butyl]thiophene-2-carboxamide
CID 103843642
3-[ethyl-[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 79488513
2-methyl-3-(thiophen-2-ylmethylsulfinyl)propanoic acid
CID 64915553
(2S)-3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)propanoic acid
CID 63292410
3-methoxy-2-(1-thiophen-2-ylpropan-2-ylamino)propanoic acid
CID 103251820
2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 55171571
(2S)-2-[[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid
CID 70478138

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methyl-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methyl-3-thiophen-2-ylpropanoic acid (CID 160563507) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methyl-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methyl-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methyl-3-thiophen-2-ylpropanoic acid is CC(Cc1cccs1)C(=O)O.CCC(CO)(CO)CO.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methyl-3-thiophen-2-ylpropanoic acid?
The InChIKey is QZPUTDBPMLNVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2S.C6H14O3/c1-6(8(9)10)5-7-3-2-4-11-7;1-2-6(3-7,4-8)5-9/h2-4,6H,5H2,1H3,(H,9,10);7-9H,2-5H2,1H3.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methyl-3-thiophen-2-ylpropanoic acid?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methyl-3-thiophen-2-ylpropanoic acid has a molecular weight of 304.41 g/mol, XLogP of 1.37, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methyl-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 160563507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).