3-nitroxanthene-9-thione

C13H7NO3S — CID 12998438

IUPAC3-nitroxanthene-9-thione
SMILESO=[N+]([O-])c1ccc2c(=S)c3ccccc3oc2c1
InChIInChI=1S/C13H7NO3S/c15-14(16)8-5-6-10-12(7-8)17-11-4-2-1-3-9(11)13(10)18/h1-7H
InChIKeyQMOWSYVDJFZEID-UHFFFAOYSA-N
MW257.27 g/mol
LogP4.22
Rot. Bonds1

About 3-nitroxanthene-9-thione

3-nitroxanthene-9-thione (PubChem CID 12998438) has the molecular formula C13H7NO3S and a molecular weight of 257.27 g/mol. Its IUPAC name is 3-nitroxanthene-9-thione.

Molecular Properties

Compound Name3-nitroxanthene-9-thione
PubChem CID12998438
Molecular FormulaC13H7NO3S
Molecular Weight257.27 g/mol
Exact Mass257.01
IUPAC Name3-nitroxanthene-9-thione
SMILESO=[N+]([O-])c1ccc2c(=S)c3ccccc3oc2c1
InChIInChI=1S/C13H7NO3S/c15-14(16)8-5-6-10-12(7-8)17-11-4-2-1-3-9(11)13(10)18/h1-7H
InChIKeyQMOWSYVDJFZEID-UHFFFAOYSA-N
XLogP4.22
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitroxanthene-9-thione?
The IUPAC name of 3-nitroxanthene-9-thione (CID 12998438) is 3-nitroxanthene-9-thione.
What is the SMILES notation for 3-nitroxanthene-9-thione?
The canonical SMILES for 3-nitroxanthene-9-thione is O=[N+]([O-])c1ccc2c(=S)c3ccccc3oc2c1.
What is the InChIKey of 3-nitroxanthene-9-thione?
The InChIKey is QMOWSYVDJFZEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7NO3S/c15-14(16)8-5-6-10-12(7-8)17-11-4-2-1-3-9(11)13(10)18/h1-7H.
What are the key properties of 3-nitroxanthene-9-thione?
3-nitroxanthene-9-thione has a molecular weight of 257.27 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitroxanthene-9-thione is sourced from PubChem (CID 12998438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).