4-(hydroxymethyl)-1,3-dioxole-2-thione

C4H4O3S — CID 141032433

IUPAC4-(hydroxymethyl)-1,3-dioxole-2-thione
SMILESOCc1coc(=S)o1
InChIInChI=1S/C4H4O3S/c5-1-3-2-6-4(8)7-3/h2,5H,1H2
InChIKeyUEZSVRGQORDWRB-UHFFFAOYSA-N
MW132.14 g/mol
LogP1.09
Rot. Bonds1

About 4-(hydroxymethyl)-1,3-dioxole-2-thione

4-(hydroxymethyl)-1,3-dioxole-2-thione (PubChem CID 141032433) has the molecular formula C4H4O3S and a molecular weight of 132.14 g/mol. Its IUPAC name is 4-(hydroxymethyl)-1,3-dioxole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-1,3-dioxole-2-thione
PubChem CID141032433
Molecular FormulaC4H4O3S
Molecular Weight132.14 g/mol
Exact Mass131.99
IUPAC Name4-(hydroxymethyl)-1,3-dioxole-2-thione
SMILESOCc1coc(=S)o1
InChIInChI=1S/C4H4O3S/c5-1-3-2-6-4(8)7-3/h2,5H,1H2
InChIKeyUEZSVRGQORDWRB-UHFFFAOYSA-N
XLogP1.09
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.14
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-1,3-dioxole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-1,3-dioxole-2-thione (CID 141032433) is 4-(hydroxymethyl)-1,3-dioxole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-1,3-dioxole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-1,3-dioxole-2-thione is OCc1coc(=S)o1.
What is the InChIKey of 4-(hydroxymethyl)-1,3-dioxole-2-thione?
The InChIKey is UEZSVRGQORDWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O3S/c5-1-3-2-6-4(8)7-3/h2,5H,1H2.
What are the key properties of 4-(hydroxymethyl)-1,3-dioxole-2-thione?
4-(hydroxymethyl)-1,3-dioxole-2-thione has a molecular weight of 132.14 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-1,3-dioxole-2-thione is sourced from PubChem (CID 141032433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).