2-(1,2-dimethylidenedithiolan-3-yl)ethanol

C7H14OS2 — CID 54246199

IUPAC2-(1,2-dimethylidenedithiolan-3-yl)ethanol
SMILESC=S1CCC(CCO)S1=C
InChIInChI=1S/C7H14OS2/c1-9-6-4-7(3-5-8)10(9)2/h7-8H,1-6H2
InChIKeyQTLDSFVOSWVTNP-UHFFFAOYSA-N
MW178.32 g/mol
LogP1.46
Rot. Bonds2

About 2-(1,2-dimethylidenedithiolan-3-yl)ethanol

2-(1,2-dimethylidenedithiolan-3-yl)ethanol (PubChem CID 54246199) has the molecular formula C7H14OS2 and a molecular weight of 178.32 g/mol. Its IUPAC name is 2-(1,2-dimethylidenedithiolan-3-yl)ethanol.

Molecular Properties

Compound Name2-(1,2-dimethylidenedithiolan-3-yl)ethanol
PubChem CID54246199
Molecular FormulaC7H14OS2
Molecular Weight178.32 g/mol
Exact Mass178.05
IUPAC Name2-(1,2-dimethylidenedithiolan-3-yl)ethanol
SMILESC=S1CCC(CCO)S1=C
InChIInChI=1S/C7H14OS2/c1-9-6-4-7(3-5-8)10(9)2/h7-8H,1-6H2
InChIKeyQTLDSFVOSWVTNP-UHFFFAOYSA-N
XLogP1.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dimethylidenedithiolan-3-yl)ethanol?
The IUPAC name of 2-(1,2-dimethylidenedithiolan-3-yl)ethanol (CID 54246199) is 2-(1,2-dimethylidenedithiolan-3-yl)ethanol.
What is the SMILES notation for 2-(1,2-dimethylidenedithiolan-3-yl)ethanol?
The canonical SMILES for 2-(1,2-dimethylidenedithiolan-3-yl)ethanol is C=S1CCC(CCO)S1=C.
What is the InChIKey of 2-(1,2-dimethylidenedithiolan-3-yl)ethanol?
The InChIKey is QTLDSFVOSWVTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS2/c1-9-6-4-7(3-5-8)10(9)2/h7-8H,1-6H2.
What are the key properties of 2-(1,2-dimethylidenedithiolan-3-yl)ethanol?
2-(1,2-dimethylidenedithiolan-3-yl)ethanol has a molecular weight of 178.32 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dimethylidenedithiolan-3-yl)ethanol is sourced from PubChem (CID 54246199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).