8-nitro-3,4-dihydro-2H-thiochromene

C9H9NO2S — CID 130045345

IUPAC8-nitro-3,4-dihydro-2H-thiochromene
SMILESO=[N+]([O-])c1cccc2c1SCCC2
InChIInChI=1S/C9H9NO2S/c11-10(12)8-5-1-3-7-4-2-6-13-9(7)8/h1,3,5H,2,4,6H2
InChIKeyJSWWGJAIKLJLTI-UHFFFAOYSA-N
MW195.24 g/mol
LogP2.63
Rot. Bonds1

About 8-nitro-3,4-dihydro-2H-thiochromene

8-nitro-3,4-dihydro-2H-thiochromene (PubChem CID 130045345) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 8-nitro-3,4-dihydro-2H-thiochromene.

Molecular Properties

Compound Name8-nitro-3,4-dihydro-2H-thiochromene
PubChem CID130045345
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name8-nitro-3,4-dihydro-2H-thiochromene
SMILESO=[N+]([O-])c1cccc2c1SCCC2
InChIInChI=1S/C9H9NO2S/c11-10(12)8-5-1-3-7-4-2-6-13-9(7)8/h1,3,5H,2,4,6H2
InChIKeyJSWWGJAIKLJLTI-UHFFFAOYSA-N
XLogP2.63
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 8-nitro-3,4-dihydro-2H-thiochromene?
The IUPAC name of 8-nitro-3,4-dihydro-2H-thiochromene (CID 130045345) is 8-nitro-3,4-dihydro-2H-thiochromene.
What is the SMILES notation for 8-nitro-3,4-dihydro-2H-thiochromene?
The canonical SMILES for 8-nitro-3,4-dihydro-2H-thiochromene is O=[N+]([O-])c1cccc2c1SCCC2.
What is the InChIKey of 8-nitro-3,4-dihydro-2H-thiochromene?
The InChIKey is JSWWGJAIKLJLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c11-10(12)8-5-1-3-7-4-2-6-13-9(7)8/h1,3,5H,2,4,6H2.
What are the key properties of 8-nitro-3,4-dihydro-2H-thiochromene?
8-nitro-3,4-dihydro-2H-thiochromene has a molecular weight of 195.24 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-3,4-dihydro-2H-thiochromene is sourced from PubChem (CID 130045345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).