2-(2-nitroethylsulfanyl)acetonitrile

C4H6N2O2S — CID 20655717

IUPAC2-(2-nitroethylsulfanyl)acetonitrile
SMILESN#CCSCC[N+](=O)[O-]
InChIInChI=1S/C4H6N2O2S/c5-1-3-9-4-2-6(7)8/h2-4H2
InChIKeyUIDZXHZMWXQTQD-UHFFFAOYSA-N
MW146.17 g/mol
LogP0.52
Rot. Bonds4

About 2-(2-nitroethylsulfanyl)acetonitrile

2-(2-nitroethylsulfanyl)acetonitrile (PubChem CID 20655717) has the molecular formula C4H6N2O2S and a molecular weight of 146.17 g/mol. Its IUPAC name is 2-(2-nitroethylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(2-nitroethylsulfanyl)acetonitrile
PubChem CID20655717
Molecular FormulaC4H6N2O2S
Molecular Weight146.17 g/mol
Exact Mass146.01
IUPAC Name2-(2-nitroethylsulfanyl)acetonitrile
SMILESN#CCSCC[N+](=O)[O-]
InChIInChI=1S/C4H6N2O2S/c5-1-3-9-4-2-6(7)8/h2-4H2
InChIKeyUIDZXHZMWXQTQD-UHFFFAOYSA-N
XLogP0.52
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.17
LogP ≤ 50.52
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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Related Compounds

2-(2-hydroxyethylsulfanyl)acetonitrile
CID 20705784
2-(2-fluoroethylsulfanyl)acetonitrile
CID 84647759
2-(2-methylsulfonylethylsulfanyl)acetonitrile
CID 63658665
2-(3-aminopropylsulfanyl)acetonitrile
CID 64981304
bicyclo[3.1.0]hexa-1(6),2,4-triene;3-nitropropanenitrile
CID 175088121
2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
CID 86658582
2-(2-methoxyethylsulfanyl)acetonitrile
CID 43446113
2-octylsulfanylacetonitrile
CID 45490133
2-(hydroxymethylsulfanyl)acetonitrile
CID 22743812
1-nitro-5-(5-nitropentyldisulfanyl)pentane
CID 118366802
2-[3-(cyanomethylsulfanyl)-2-(cyanomethylsulfanylmethyl)propyl]sulfanylacetonitrile
CID 122418852
1,13-dinitrotridecane
CID 19902714

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitroethylsulfanyl)acetonitrile?
The IUPAC name of 2-(2-nitroethylsulfanyl)acetonitrile (CID 20655717) is 2-(2-nitroethylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(2-nitroethylsulfanyl)acetonitrile?
The canonical SMILES for 2-(2-nitroethylsulfanyl)acetonitrile is N#CCSCC[N+](=O)[O-].
What is the InChIKey of 2-(2-nitroethylsulfanyl)acetonitrile?
The InChIKey is UIDZXHZMWXQTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O2S/c5-1-3-9-4-2-6(7)8/h2-4H2.
What are the key properties of 2-(2-nitroethylsulfanyl)acetonitrile?
2-(2-nitroethylsulfanyl)acetonitrile has a molecular weight of 146.17 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitroethylsulfanyl)acetonitrile is sourced from PubChem (CID 20655717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).