5-methyldithiolan-3-ol

C4H8OS2 — CID 169267113

IUPAC5-methyldithiolan-3-ol
SMILESCC1CC(O)SS1
InChIInChI=1S/C4H8OS2/c1-3-2-4(5)7-6-3/h3-5H,2H2,1H3
InChIKeyDBSGNFFIILGFEN-UHFFFAOYSA-N
MW136.24 g/mol
LogP1.48
Rot. Bonds

About 5-methyldithiolan-3-ol

5-methyldithiolan-3-ol (PubChem CID 169267113) has the molecular formula C4H8OS2 and a molecular weight of 136.24 g/mol. Its IUPAC name is 5-methyldithiolan-3-ol.

Molecular Properties

Compound Name5-methyldithiolan-3-ol
PubChem CID169267113
Molecular FormulaC4H8OS2
Molecular Weight136.24 g/mol
Exact Mass136.00
IUPAC Name5-methyldithiolan-3-ol
SMILESCC1CC(O)SS1
InChIInChI=1S/C4H8OS2/c1-3-2-4(5)7-6-3/h3-5H,2H2,1H3
InChIKeyDBSGNFFIILGFEN-UHFFFAOYSA-N
XLogP1.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyldithiolan-3-ol?
The IUPAC name of 5-methyldithiolan-3-ol (CID 169267113) is 5-methyldithiolan-3-ol.
What is the SMILES notation for 5-methyldithiolan-3-ol?
The canonical SMILES for 5-methyldithiolan-3-ol is CC1CC(O)SS1.
What is the InChIKey of 5-methyldithiolan-3-ol?
The InChIKey is DBSGNFFIILGFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS2/c1-3-2-4(5)7-6-3/h3-5H,2H2,1H3.
What are the key properties of 5-methyldithiolan-3-ol?
5-methyldithiolan-3-ol has a molecular weight of 136.24 g/mol, XLogP of 1.48, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyldithiolan-3-ol is sourced from PubChem (CID 169267113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).