1-(1-nitrooxyethylsulfanyl)ethyl nitrate

C4H8N2O6S — CID 90910670

IUPAC1-(1-nitrooxyethylsulfanyl)ethyl nitrate
SMILESCC(O[N+](=O)[O-])SC(C)O[N+](=O)[O-]
InChIInChI=1S/C4H8N2O6S/c1-3(11-5(7)8)13-4(2)12-6(9)10/h3-4H,1-2H3
InChIKeySVACTJBQRRVUEA-UHFFFAOYSA-N
MW212.18 g/mol
LogP0.83
Rot. Bonds6

About 1-(1-nitrooxyethylsulfanyl)ethyl nitrate

1-(1-nitrooxyethylsulfanyl)ethyl nitrate (PubChem CID 90910670) has the molecular formula C4H8N2O6S and a molecular weight of 212.18 g/mol. Its IUPAC name is 1-(1-nitrooxyethylsulfanyl)ethyl nitrate.

Molecular Properties

Compound Name1-(1-nitrooxyethylsulfanyl)ethyl nitrate
PubChem CID90910670
Molecular FormulaC4H8N2O6S
Molecular Weight212.18 g/mol
Exact Mass212.01
IUPAC Name1-(1-nitrooxyethylsulfanyl)ethyl nitrate
SMILESCC(O[N+](=O)[O-])SC(C)O[N+](=O)[O-]
InChIInChI=1S/C4H8N2O6S/c1-3(11-5(7)8)13-4(2)12-6(9)10/h3-4H,1-2H3
InChIKeySVACTJBQRRVUEA-UHFFFAOYSA-N
XLogP0.83
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.18
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-nitrooxyethylsulfanyl)ethyl nitrate?
The IUPAC name of 1-(1-nitrooxyethylsulfanyl)ethyl nitrate (CID 90910670) is 1-(1-nitrooxyethylsulfanyl)ethyl nitrate.
What is the SMILES notation for 1-(1-nitrooxyethylsulfanyl)ethyl nitrate?
The canonical SMILES for 1-(1-nitrooxyethylsulfanyl)ethyl nitrate is CC(O[N+](=O)[O-])SC(C)O[N+](=O)[O-].
What is the InChIKey of 1-(1-nitrooxyethylsulfanyl)ethyl nitrate?
The InChIKey is SVACTJBQRRVUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O6S/c1-3(11-5(7)8)13-4(2)12-6(9)10/h3-4H,1-2H3.
What are the key properties of 1-(1-nitrooxyethylsulfanyl)ethyl nitrate?
1-(1-nitrooxyethylsulfanyl)ethyl nitrate has a molecular weight of 212.18 g/mol, XLogP of 0.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-nitrooxyethylsulfanyl)ethyl nitrate is sourced from PubChem (CID 90910670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).