5-(hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione

C6H4OS5 — CID 102119439

IUPAC5-(hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
SMILESOCC1=CSc2sc(=S)sc2S1
InChIInChI=1S/C6H4OS5/c7-1-3-2-9-4-5(10-3)12-6(8)11-4/h2,7H,1H2
InChIKeyJHHJUGAHZJIVHC-UHFFFAOYSA-N
MW252.43 g/mol
LogP3.57
Rot. Bonds1

About 5-(hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione

5-(hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione (PubChem CID 102119439) has the molecular formula C6H4OS5 and a molecular weight of 252.43 g/mol. Its IUPAC name is 5-(hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione.

Molecular Properties

Compound Name5-(hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
PubChem CID102119439
Molecular FormulaC6H4OS5
Molecular Weight252.43 g/mol
Exact Mass251.89
IUPAC Name5-(hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
SMILESOCC1=CSc2sc(=S)sc2S1
InChIInChI=1S/C6H4OS5/c7-1-3-2-9-4-5(10-3)12-6(8)11-4/h2,7H,1H2
InChIKeyJHHJUGAHZJIVHC-UHFFFAOYSA-N
XLogP3.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-Dithiole-4-methanol, 2-(1,3-dithiol-2-ylidene)-
CID 10900582
[2-(5,6-Dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]methanol
CID 10860335
1,3-Dithiol-4-ylmethanol
CID 141027784
4-(Hydroxymethyl)-1,3-dithiole-2-thione
CID 15739925
5-(Hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one
CID 102119438

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione?
The IUPAC name of 5-(hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione (CID 102119439) is 5-(hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione.
What is the SMILES notation for 5-(hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione?
The canonical SMILES for 5-(hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione is OCC1=CSc2sc(=S)sc2S1.
What is the InChIKey of 5-(hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione?
The InChIKey is JHHJUGAHZJIVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4OS5/c7-1-3-2-9-4-5(10-3)12-6(8)11-4/h2,7H,1H2.
What are the key properties of 5-(hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione?
5-(hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione has a molecular weight of 252.43 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione is sourced from PubChem (CID 102119439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).