2-ethylsulfanylethyl nitrate

C4H9NO3S — CID 123421284

IUPAC2-ethylsulfanylethyl nitrate
SMILESCCSCCO[N+](=O)[O-]
InChIInChI=1S/C4H9NO3S/c1-2-9-4-3-8-5(6)7/h2-4H2,1H3
InChIKeyFYVSSWZIHYJJCA-UHFFFAOYSA-N
MW151.19 g/mol
LogP0.95
Rot. Bonds5

About 2-ethylsulfanylethyl nitrate

2-ethylsulfanylethyl nitrate (PubChem CID 123421284) has the molecular formula C4H9NO3S and a molecular weight of 151.19 g/mol. Its IUPAC name is 2-ethylsulfanylethyl nitrate.

Molecular Properties

Compound Name2-ethylsulfanylethyl nitrate
PubChem CID123421284
Molecular FormulaC4H9NO3S
Molecular Weight151.19 g/mol
Exact Mass151.03
IUPAC Name2-ethylsulfanylethyl nitrate
SMILESCCSCCO[N+](=O)[O-]
InChIInChI=1S/C4H9NO3S/c1-2-9-4-3-8-5(6)7/h2-4H2,1H3
InChIKeyFYVSSWZIHYJJCA-UHFFFAOYSA-N
XLogP0.95
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.19
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-ethylsulfanylethyl nitrate?
The IUPAC name of 2-ethylsulfanylethyl nitrate (CID 123421284) is 2-ethylsulfanylethyl nitrate.
What is the SMILES notation for 2-ethylsulfanylethyl nitrate?
The canonical SMILES for 2-ethylsulfanylethyl nitrate is CCSCCO[N+](=O)[O-].
What is the InChIKey of 2-ethylsulfanylethyl nitrate?
The InChIKey is FYVSSWZIHYJJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3S/c1-2-9-4-3-8-5(6)7/h2-4H2,1H3.
What are the key properties of 2-ethylsulfanylethyl nitrate?
2-ethylsulfanylethyl nitrate has a molecular weight of 151.19 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl nitrate is sourced from PubChem (CID 123421284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).