2-(dithiolan-4-yl)propan-1-ol

C6H12OS2 — CID 145468443

IUPAC2-(dithiolan-4-yl)propan-1-ol
SMILESCC(CO)C1CSSC1
InChIInChI=1S/C6H12OS2/c1-5(2-7)6-3-8-9-4-6/h5-7H,2-4H2,1H3
InChIKeyFARPVFVRHVYIDG-UHFFFAOYSA-N
MW164.29 g/mol
LogP1.63
Rot. Bonds2

About 2-(dithiolan-4-yl)propan-1-ol

2-(dithiolan-4-yl)propan-1-ol (PubChem CID 145468443) has the molecular formula C6H12OS2 and a molecular weight of 164.29 g/mol. Its IUPAC name is 2-(dithiolan-4-yl)propan-1-ol.

Molecular Properties

Compound Name2-(dithiolan-4-yl)propan-1-ol
PubChem CID145468443
Molecular FormulaC6H12OS2
Molecular Weight164.29 g/mol
Exact Mass164.03
IUPAC Name2-(dithiolan-4-yl)propan-1-ol
SMILESCC(CO)C1CSSC1
InChIInChI=1S/C6H12OS2/c1-5(2-7)6-3-8-9-4-6/h5-7H,2-4H2,1H3
InChIKeyFARPVFVRHVYIDG-UHFFFAOYSA-N
XLogP1.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 51.63
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 2-(dithiolan-4-yl)propan-1-ol?
The IUPAC name of 2-(dithiolan-4-yl)propan-1-ol (CID 145468443) is 2-(dithiolan-4-yl)propan-1-ol.
What is the SMILES notation for 2-(dithiolan-4-yl)propan-1-ol?
The canonical SMILES for 2-(dithiolan-4-yl)propan-1-ol is CC(CO)C1CSSC1.
What is the InChIKey of 2-(dithiolan-4-yl)propan-1-ol?
The InChIKey is FARPVFVRHVYIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS2/c1-5(2-7)6-3-8-9-4-6/h5-7H,2-4H2,1H3.
What are the key properties of 2-(dithiolan-4-yl)propan-1-ol?
2-(dithiolan-4-yl)propan-1-ol has a molecular weight of 164.29 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dithiolan-4-yl)propan-1-ol is sourced from PubChem (CID 145468443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).