3-(hydroxymethyl)-3H-thiophen-2-one

C5H6O2S — CID 89287260

IUPAC3-(hydroxymethyl)-3H-thiophen-2-one
SMILESO=C1SC=CC1CO
InChIInChI=1S/C5H6O2S/c6-3-4-1-2-8-5(4)7/h1-2,4,6H,3H2
InChIKeyDCCBYCXUJZUQDE-UHFFFAOYSA-N
MW130.17 g/mol
LogP0.38
Rot. Bonds1

About 3-(hydroxymethyl)-3H-thiophen-2-one

3-(hydroxymethyl)-3H-thiophen-2-one (PubChem CID 89287260) has the molecular formula C5H6O2S and a molecular weight of 130.17 g/mol. Its IUPAC name is 3-(hydroxymethyl)-3H-thiophen-2-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-3H-thiophen-2-one
PubChem CID89287260
Molecular FormulaC5H6O2S
Molecular Weight130.17 g/mol
Exact Mass130.01
IUPAC Name3-(hydroxymethyl)-3H-thiophen-2-one
SMILESO=C1SC=CC1CO
InChIInChI=1S/C5H6O2S/c6-3-4-1-2-8-5(4)7/h1-2,4,6H,3H2
InChIKeyDCCBYCXUJZUQDE-UHFFFAOYSA-N
XLogP0.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.17
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-3H-thiophen-2-one?
The IUPAC name of 3-(hydroxymethyl)-3H-thiophen-2-one (CID 89287260) is 3-(hydroxymethyl)-3H-thiophen-2-one.
What is the SMILES notation for 3-(hydroxymethyl)-3H-thiophen-2-one?
The canonical SMILES for 3-(hydroxymethyl)-3H-thiophen-2-one is O=C1SC=CC1CO.
What is the InChIKey of 3-(hydroxymethyl)-3H-thiophen-2-one?
The InChIKey is DCCBYCXUJZUQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2S/c6-3-4-1-2-8-5(4)7/h1-2,4,6H,3H2.
What are the key properties of 3-(hydroxymethyl)-3H-thiophen-2-one?
3-(hydroxymethyl)-3H-thiophen-2-one has a molecular weight of 130.17 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-3H-thiophen-2-one is sourced from PubChem (CID 89287260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).