2-(2-hydroxyethyldisulfanyl)ethyl 2-(5-nitroimidazol-1-yl)ethyl carbonate

C10H15N3O6S2 — CID 58607854

IUPAC2-(2-hydroxyethyldisulfanyl)ethyl 2-(5-nitroimidazol-1-yl)ethyl carbonate
SMILESO=C(OCCSSCCO)OCCn1cncc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O6S2/c14-2-5-20-21-6-4-19-10(15)18-3-1-12-8-11-7-9(12)13(16)17/h7-8,14H,1-6H2
InChIKeyNEHWYKGGHOOYML-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.32
Rot. Bonds10

About 2-(2-hydroxyethyldisulfanyl)ethyl 2-(5-nitroimidazol-1-yl)ethyl carbonate

2-(2-hydroxyethyldisulfanyl)ethyl 2-(5-nitroimidazol-1-yl)ethyl carbonate (PubChem CID 58607854) has the molecular formula C10H15N3O6S2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-(2-hydroxyethyldisulfanyl)ethyl 2-(5-nitroimidazol-1-yl)ethyl carbonate.

Molecular Properties

Compound Name2-(2-hydroxyethyldisulfanyl)ethyl 2-(5-nitroimidazol-1-yl)ethyl carbonate
PubChem CID58607854
Molecular FormulaC10H15N3O6S2
Molecular Weight337.38 g/mol
Exact Mass337.04
IUPAC Name2-(2-hydroxyethyldisulfanyl)ethyl 2-(5-nitroimidazol-1-yl)ethyl carbonate
SMILESO=C(OCCSSCCO)OCCn1cncc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O6S2/c14-2-5-20-21-6-4-19-10(15)18-3-1-12-8-11-7-9(12)13(16)17/h7-8,14H,1-6H2
InChIKeyNEHWYKGGHOOYML-UHFFFAOYSA-N
XLogP1.32
TPSA116.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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-hydroxyethyldisulfanyl)ethyl 2-(5-nitroimidazol-1-yl)ethyl carbonate?
The IUPAC name of 2-(2-hydroxyethyldisulfanyl)ethyl 2-(5-nitroimidazol-1-yl)ethyl carbonate (CID 58607854) is 2-(2-hydroxyethyldisulfanyl)ethyl 2-(5-nitroimidazol-1-yl)ethyl carbonate.
What is the SMILES notation for 2-(2-hydroxyethyldisulfanyl)ethyl 2-(5-nitroimidazol-1-yl)ethyl carbonate?
The canonical SMILES for 2-(2-hydroxyethyldisulfanyl)ethyl 2-(5-nitroimidazol-1-yl)ethyl carbonate is O=C(OCCSSCCO)OCCn1cncc1[N+](=O)[O-].
What is the InChIKey of 2-(2-hydroxyethyldisulfanyl)ethyl 2-(5-nitroimidazol-1-yl)ethyl carbonate?
The InChIKey is NEHWYKGGHOOYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O6S2/c14-2-5-20-21-6-4-19-10(15)18-3-1-12-8-11-7-9(12)13(16)17/h7-8,14H,1-6H2.
What are the key properties of 2-(2-hydroxyethyldisulfanyl)ethyl 2-(5-nitroimidazol-1-yl)ethyl carbonate?
2-(2-hydroxyethyldisulfanyl)ethyl 2-(5-nitroimidazol-1-yl)ethyl carbonate has a molecular weight of 337.38 g/mol, XLogP of 1.32, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyldisulfanyl)ethyl 2-(5-nitroimidazol-1-yl)ethyl carbonate is sourced from PubChem (CID 58607854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).