2-(2-nitrooxyethylsulfanyl)ethyl hexanoate

C10H19NO5S — CID 143381481

IUPAC2-(2-nitrooxyethylsulfanyl)ethyl hexanoate
SMILESCCCCCC(=O)OCCSCCO[N+](=O)[O-]
InChIInChI=1S/C10H19NO5S/c1-2-3-4-5-10(12)15-6-8-17-9-7-16-11(13)14/h2-9H2,1H3
InChIKeyCTXHILIEPCLAFX-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.05
Rot. Bonds11

About 2-(2-nitrooxyethylsulfanyl)ethyl hexanoate

2-(2-nitrooxyethylsulfanyl)ethyl hexanoate (PubChem CID 143381481) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-(2-nitrooxyethylsulfanyl)ethyl hexanoate.

Molecular Properties

Compound Name2-(2-nitrooxyethylsulfanyl)ethyl hexanoate
PubChem CID143381481
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Name2-(2-nitrooxyethylsulfanyl)ethyl hexanoate
SMILESCCCCCC(=O)OCCSCCO[N+](=O)[O-]
InChIInChI=1S/C10H19NO5S/c1-2-3-4-5-10(12)15-6-8-17-9-7-16-11(13)14/h2-9H2,1H3
InChIKeyCTXHILIEPCLAFX-UHFFFAOYSA-N
XLogP2.05
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

3-nitrooxypropyl heptanoate
CID 143381439
2-tetradecylsulfanylethyl butanoate
CID 167110320
hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate
CID 139695142
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
pentyl hexanoate
CID 10886
3-(2-carboxyethylsulfanyl)propanoic acid;dodecyl octadecanoate
CID 159460444
(3-hydroxy-3-nitropropyl) hexanoate
CID 90072024
dinonyl decanedioate
CID 20075
7-O-hexadecyl 1-O-octyl heptanedioate
CID 91718441
docosyl docosanoate;docosyl octadecanoate
CID 175861310
dodecyl undecanoate
CID 56935973

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrooxyethylsulfanyl)ethyl hexanoate?
The IUPAC name of 2-(2-nitrooxyethylsulfanyl)ethyl hexanoate (CID 143381481) is 2-(2-nitrooxyethylsulfanyl)ethyl hexanoate.
What is the SMILES notation for 2-(2-nitrooxyethylsulfanyl)ethyl hexanoate?
The canonical SMILES for 2-(2-nitrooxyethylsulfanyl)ethyl hexanoate is CCCCCC(=O)OCCSCCO[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrooxyethylsulfanyl)ethyl hexanoate?
The InChIKey is CTXHILIEPCLAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-2-3-4-5-10(12)15-6-8-17-9-7-16-11(13)14/h2-9H2,1H3.
What are the key properties of 2-(2-nitrooxyethylsulfanyl)ethyl hexanoate?
2-(2-nitrooxyethylsulfanyl)ethyl hexanoate has a molecular weight of 265.33 g/mol, XLogP of 2.05, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrooxyethylsulfanyl)ethyl hexanoate is sourced from PubChem (CID 143381481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).