3-nitro-2-prop-2-enylsulfanylpyridine

C8H8N2O2S — CID 67637281

IUPAC3-nitro-2-prop-2-enylsulfanylpyridine
SMILESC=CCSc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O2S/c1-2-6-13-8-7(10(11)12)4-3-5-9-8/h2-5H,1,6H2
InChIKeyFSWMJMYDLVRYJE-UHFFFAOYSA-N
MW196.23 g/mol
LogP2.27
Rot. Bonds4

About 3-nitro-2-prop-2-enylsulfanylpyridine

3-nitro-2-prop-2-enylsulfanylpyridine (PubChem CID 67637281) has the molecular formula C8H8N2O2S and a molecular weight of 196.23 g/mol. Its IUPAC name is 3-nitro-2-prop-2-enylsulfanylpyridine.

Molecular Properties

Compound Name3-nitro-2-prop-2-enylsulfanylpyridine
PubChem CID67637281
Molecular FormulaC8H8N2O2S
Molecular Weight196.23 g/mol
Exact Mass196.03
IUPAC Name3-nitro-2-prop-2-enylsulfanylpyridine
SMILESC=CCSc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O2S/c1-2-6-13-8-7(10(11)12)4-3-5-9-8/h2-5H,1,6H2
InChIKeyFSWMJMYDLVRYJE-UHFFFAOYSA-N
XLogP2.27
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 3-nitro-2-prop-2-enylsulfanylpyridine?
The IUPAC name of 3-nitro-2-prop-2-enylsulfanylpyridine (CID 67637281) is 3-nitro-2-prop-2-enylsulfanylpyridine.
What is the SMILES notation for 3-nitro-2-prop-2-enylsulfanylpyridine?
The canonical SMILES for 3-nitro-2-prop-2-enylsulfanylpyridine is C=CCSc1ncccc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-2-prop-2-enylsulfanylpyridine?
The InChIKey is FSWMJMYDLVRYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S/c1-2-6-13-8-7(10(11)12)4-3-5-9-8/h2-5H,1,6H2.
What are the key properties of 3-nitro-2-prop-2-enylsulfanylpyridine?
3-nitro-2-prop-2-enylsulfanylpyridine has a molecular weight of 196.23 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-prop-2-enylsulfanylpyridine is sourced from PubChem (CID 67637281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).