ethanol;methanedithione

C3H6OS2 — CID 88506805

IUPACethanol;methanedithione
SMILESCCO.S=C=S
InChIInChI=1S/C2H6O.CS2/c1-2-3;2-1-3/h3H,2H2,1H3;
InChIKeyWKQLTZBJJOLGCH-UHFFFAOYSA-N
MW122.21 g/mol
LogP1.02
Rot. Bonds

About ethanol;methanedithione

ethanol;methanedithione (PubChem CID 88506805) has the molecular formula C3H6OS2 and a molecular weight of 122.21 g/mol. Its IUPAC name is ethanol;methanedithione.

Molecular Properties

Compound Nameethanol;methanedithione
PubChem CID88506805
Molecular FormulaC3H6OS2
Molecular Weight122.21 g/mol
Exact Mass121.99
IUPAC Nameethanol;methanedithione
SMILESCCO.S=C=S
InChIInChI=1S/C2H6O.CS2/c1-2-3;2-1-3/h3H,2H2,1H3;
InChIKeyWKQLTZBJJOLGCH-UHFFFAOYSA-N
XLogP1.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethanol;methanedithione?
The IUPAC name of ethanol;methanedithione (CID 88506805) is ethanol;methanedithione.
What is the SMILES notation for ethanol;methanedithione?
The canonical SMILES for ethanol;methanedithione is CCO.S=C=S.
What is the InChIKey of ethanol;methanedithione?
The InChIKey is WKQLTZBJJOLGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O.CS2/c1-2-3;2-1-3/h3H,2H2,1H3;.
What are the key properties of ethanol;methanedithione?
ethanol;methanedithione has a molecular weight of 122.21 g/mol, XLogP of 1.02, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;methanedithione is sourced from PubChem (CID 88506805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).