dithiolan-3-ylmethanol

C4H8OS2 — CID 21252588

IUPACdithiolan-3-ylmethanol
SMILESOCC1CCSS1
InChIInChI=1S/C4H8OS2/c5-3-4-1-2-6-7-4/h4-5H,1-3H2
InChIKeyLQHBRFZYRAKBNK-UHFFFAOYSA-N
MW136.24 g/mol
LogP1.13
Rot. Bonds1

About dithiolan-3-ylmethanol

dithiolan-3-ylmethanol (PubChem CID 21252588) has the molecular formula C4H8OS2 and a molecular weight of 136.24 g/mol. Its IUPAC name is dithiolan-3-ylmethanol.

Molecular Properties

Compound Namedithiolan-3-ylmethanol
PubChem CID21252588
Molecular FormulaC4H8OS2
Molecular Weight136.24 g/mol
Exact Mass136.00
IUPAC Namedithiolan-3-ylmethanol
SMILESOCC1CCSS1
InChIInChI=1S/C4H8OS2/c5-3-4-1-2-6-7-4/h4-5H,1-3H2
InChIKeyLQHBRFZYRAKBNK-UHFFFAOYSA-N
XLogP1.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 51.13
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 dithiolan-3-ylmethanol?
The IUPAC name of dithiolan-3-ylmethanol (CID 21252588) is dithiolan-3-ylmethanol.
What is the SMILES notation for dithiolan-3-ylmethanol?
The canonical SMILES for dithiolan-3-ylmethanol is OCC1CCSS1.
What is the InChIKey of dithiolan-3-ylmethanol?
The InChIKey is LQHBRFZYRAKBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS2/c5-3-4-1-2-6-7-4/h4-5H,1-3H2.
What are the key properties of dithiolan-3-ylmethanol?
dithiolan-3-ylmethanol has a molecular weight of 136.24 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dithiolan-3-ylmethanol is sourced from PubChem (CID 21252588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).