2-(2-methoxyethylsulfanyl)ethyl nitrate

C5H11NO4S — CID 142974889

IUPAC2-(2-methoxyethylsulfanyl)ethyl nitrate
SMILESCOCCSCCO[N+](=O)[O-]
InChIInChI=1S/C5H11NO4S/c1-9-2-4-11-5-3-10-6(7)8/h2-5H2,1H3
InChIKeyXWLRVQYMAQKERQ-UHFFFAOYSA-N
MW181.21 g/mol
LogP0.57
Rot. Bonds7

About 2-(2-methoxyethylsulfanyl)ethyl nitrate

2-(2-methoxyethylsulfanyl)ethyl nitrate (PubChem CID 142974889) has the molecular formula C5H11NO4S and a molecular weight of 181.21 g/mol. Its IUPAC name is 2-(2-methoxyethylsulfanyl)ethyl nitrate.

Molecular Properties

Compound Name2-(2-methoxyethylsulfanyl)ethyl nitrate
PubChem CID142974889
Molecular FormulaC5H11NO4S
Molecular Weight181.21 g/mol
Exact Mass181.04
IUPAC Name2-(2-methoxyethylsulfanyl)ethyl nitrate
SMILESCOCCSCCO[N+](=O)[O-]
InChIInChI=1S/C5H11NO4S/c1-9-2-4-11-5-3-10-6(7)8/h2-5H2,1H3
InChIKeyXWLRVQYMAQKERQ-UHFFFAOYSA-N
XLogP0.57
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-methoxyethylsulfanyl)ethyl nitrate?
The IUPAC name of 2-(2-methoxyethylsulfanyl)ethyl nitrate (CID 142974889) is 2-(2-methoxyethylsulfanyl)ethyl nitrate.
What is the SMILES notation for 2-(2-methoxyethylsulfanyl)ethyl nitrate?
The canonical SMILES for 2-(2-methoxyethylsulfanyl)ethyl nitrate is COCCSCCO[N+](=O)[O-].
What is the InChIKey of 2-(2-methoxyethylsulfanyl)ethyl nitrate?
The InChIKey is XWLRVQYMAQKERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO4S/c1-9-2-4-11-5-3-10-6(7)8/h2-5H2,1H3.
What are the key properties of 2-(2-methoxyethylsulfanyl)ethyl nitrate?
2-(2-methoxyethylsulfanyl)ethyl nitrate has a molecular weight of 181.21 g/mol, XLogP of 0.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylsulfanyl)ethyl nitrate is sourced from PubChem (CID 142974889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).