4,5-bis(hydroxymethyl)-1,3-dithiole-2-thione

C5H6O2S3 — CID 10465233

IUPAC4,5-bis(hydroxymethyl)-1,3-dithiole-2-thione
SMILESOCc1sc(=S)sc1CO
InChIInChI=1S/C5H6O2S3/c6-1-3-4(2-7)10-5(8)9-3/h6-7H,1-2H2
InChIKeyXEPYKJGVSFEIDJ-UHFFFAOYSA-N
MW194.30 g/mol
LogP1.52
Rot. Bonds2

About 4,5-bis(hydroxymethyl)-1,3-dithiole-2-thione

4,5-bis(hydroxymethyl)-1,3-dithiole-2-thione (PubChem CID 10465233) has the molecular formula C5H6O2S3 and a molecular weight of 194.30 g/mol. Its IUPAC name is 4,5-bis(hydroxymethyl)-1,3-dithiole-2-thione.

Molecular Properties

Compound Name4,5-bis(hydroxymethyl)-1,3-dithiole-2-thione
PubChem CID10465233
Molecular FormulaC5H6O2S3
Molecular Weight194.30 g/mol
Exact Mass193.95
IUPAC Name4,5-bis(hydroxymethyl)-1,3-dithiole-2-thione
SMILESOCc1sc(=S)sc1CO
InChIInChI=1S/C5H6O2S3/c6-1-3-4(2-7)10-5(8)9-3/h6-7H,1-2H2
InChIKeyXEPYKJGVSFEIDJ-UHFFFAOYSA-N
XLogP1.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4,5-bis(hydroxymethyl)-1,3-dithiole-2-thione?
The IUPAC name of 4,5-bis(hydroxymethyl)-1,3-dithiole-2-thione (CID 10465233) is 4,5-bis(hydroxymethyl)-1,3-dithiole-2-thione.
What is the SMILES notation for 4,5-bis(hydroxymethyl)-1,3-dithiole-2-thione?
The canonical SMILES for 4,5-bis(hydroxymethyl)-1,3-dithiole-2-thione is OCc1sc(=S)sc1CO.
What is the InChIKey of 4,5-bis(hydroxymethyl)-1,3-dithiole-2-thione?
The InChIKey is XEPYKJGVSFEIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2S3/c6-1-3-4(2-7)10-5(8)9-3/h6-7H,1-2H2.
What are the key properties of 4,5-bis(hydroxymethyl)-1,3-dithiole-2-thione?
4,5-bis(hydroxymethyl)-1,3-dithiole-2-thione has a molecular weight of 194.30 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(hydroxymethyl)-1,3-dithiole-2-thione is sourced from PubChem (CID 10465233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).