2-(dithiolan-3-yl)ethyl nitrate

C5H9NO3S2 — CID 11264045

IUPAC2-(dithiolan-3-yl)ethyl nitrate
SMILESO=[N+]([O-])OCCC1CCSS1
InChIInChI=1S/C5H9NO3S2/c7-6(8)9-3-1-5-2-4-10-11-5/h5H,1-4H2
InChIKeyITWOROWSQVKJRR-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.74
Rot. Bonds4

About 2-(dithiolan-3-yl)ethyl nitrate

2-(dithiolan-3-yl)ethyl nitrate (PubChem CID 11264045) has the molecular formula C5H9NO3S2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 2-(dithiolan-3-yl)ethyl nitrate.

Molecular Properties

Compound Name2-(dithiolan-3-yl)ethyl nitrate
PubChem CID11264045
Molecular FormulaC5H9NO3S2
Molecular Weight195.26 g/mol
Exact Mass195.00
IUPAC Name2-(dithiolan-3-yl)ethyl nitrate
SMILESO=[N+]([O-])OCCC1CCSS1
InChIInChI=1S/C5H9NO3S2/c7-6(8)9-3-1-5-2-4-10-11-5/h5H,1-4H2
InChIKeyITWOROWSQVKJRR-UHFFFAOYSA-N
XLogP1.74
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(dithiolan-3-yl)ethyl nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(dithiolan-3-yl)ethyl nitrate?
The IUPAC name of 2-(dithiolan-3-yl)ethyl nitrate (CID 11264045) is 2-(dithiolan-3-yl)ethyl nitrate.
What is the SMILES notation for 2-(dithiolan-3-yl)ethyl nitrate?
The canonical SMILES for 2-(dithiolan-3-yl)ethyl nitrate is O=[N+]([O-])OCCC1CCSS1.
What is the InChIKey of 2-(dithiolan-3-yl)ethyl nitrate?
The InChIKey is ITWOROWSQVKJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S2/c7-6(8)9-3-1-5-2-4-10-11-5/h5H,1-4H2.
What are the key properties of 2-(dithiolan-3-yl)ethyl nitrate?
2-(dithiolan-3-yl)ethyl nitrate has a molecular weight of 195.26 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dithiolan-3-yl)ethyl nitrate is sourced from PubChem (CID 11264045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).