3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid

C8H8O3S — CID 76918255

IUPAC3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccsc1CO
InChIInChI=1S/C8H8O3S/c9-5-7-6(3-4-12-7)1-2-8(10)11/h1-4,9H,5H2,(H,10,11)
InChIKeyGGTRGMJEJLIVMF-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.34
Rot. Bonds3

About 3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid

3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid (PubChem CID 76918255) has the molecular formula C8H8O3S and a molecular weight of 184.22 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid
PubChem CID76918255
Molecular FormulaC8H8O3S
Molecular Weight184.22 g/mol
Exact Mass184.02
IUPAC Name3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccsc1CO
InChIInChI=1S/C8H8O3S/c9-5-7-6(3-4-12-7)1-2-8(10)11/h1-4,9H,5H2,(H,10,11)
InChIKeyGGTRGMJEJLIVMF-UHFFFAOYSA-N
XLogP1.34
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918131
(E)-3-[2-(2,2-difluoroethoxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 82006090
3-[2-[[butyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917676
3-[2-(butoxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918369
3-[2-(pyrazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918091
3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918193
3-[2-[(2,7-dioxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917951
3-[2-[(2-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918043
3-[2-[[cycloheptyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917875
3-[2-[(2-ethoxyphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917718
3-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917680
3-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918069

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid (CID 76918255) is 3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1ccsc1CO.
What is the InChIKey of 3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid?
The InChIKey is GGTRGMJEJLIVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S/c9-5-7-6(3-4-12-7)1-2-8(10)11/h1-4,9H,5H2,(H,10,11).
What are the key properties of 3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid?
3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid has a molecular weight of 184.22 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76918255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).