3-[4-(hydroxymethyl)thiophen-2-yl]-2-methylprop-2-enoic acid

C9H10O3S — CID 67030188

IUPAC3-[4-(hydroxymethyl)thiophen-2-yl]-2-methylprop-2-enoic acid
SMILESCC(=Cc1cc(CO)cs1)C(=O)O
InChIInChI=1S/C9H10O3S/c1-6(9(11)12)2-8-3-7(4-10)5-13-8/h2-3,5,10H,4H2,1H3,(H,11,12)
InChIKeyOSMWXLCBZDJBNG-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.73
Rot. Bonds3

About 3-[4-(hydroxymethyl)thiophen-2-yl]-2-methylprop-2-enoic acid

3-[4-(hydroxymethyl)thiophen-2-yl]-2-methylprop-2-enoic acid (PubChem CID 67030188) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)thiophen-2-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)thiophen-2-yl]-2-methylprop-2-enoic acid
PubChem CID67030188
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name3-[4-(hydroxymethyl)thiophen-2-yl]-2-methylprop-2-enoic acid
SMILESCC(=Cc1cc(CO)cs1)C(=O)O
InChIInChI=1S/C9H10O3S/c1-6(9(11)12)2-8-3-7(4-10)5-13-8/h2-3,5,10H,4H2,1H3,(H,11,12)
InChIKeyOSMWXLCBZDJBNG-UHFFFAOYSA-N
XLogP1.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)thiophen-2-yl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[4-(hydroxymethyl)thiophen-2-yl]-2-methylprop-2-enoic acid (CID 67030188) is 3-[4-(hydroxymethyl)thiophen-2-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[4-(hydroxymethyl)thiophen-2-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[4-(hydroxymethyl)thiophen-2-yl]-2-methylprop-2-enoic acid is CC(=Cc1cc(CO)cs1)C(=O)O.
What is the InChIKey of 3-[4-(hydroxymethyl)thiophen-2-yl]-2-methylprop-2-enoic acid?
The InChIKey is OSMWXLCBZDJBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-6(9(11)12)2-8-3-7(4-10)5-13-8/h2-3,5,10H,4H2,1H3,(H,11,12).
What are the key properties of 3-[4-(hydroxymethyl)thiophen-2-yl]-2-methylprop-2-enoic acid?
3-[4-(hydroxymethyl)thiophen-2-yl]-2-methylprop-2-enoic acid has a molecular weight of 198.24 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)thiophen-2-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 67030188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).