1-nitrophenoxathiine

C12H7NO3S — CID 5252552

IUPAC1-nitrophenoxathiine
SMILESO=[N+]([O-])c1cccc2c1Sc1ccccc1O2
InChIInChI=1S/C12H7NO3S/c14-13(15)8-4-3-6-10-12(8)17-11-7-2-1-5-9(11)16-10/h1-7H
InChIKeyCBGHRRLFUFFNJK-UHFFFAOYSA-N
MW245.26 g/mol
LogP3.85
Rot. Bonds1

About 1-nitrophenoxathiine

1-nitrophenoxathiine (PubChem CID 5252552) has the molecular formula C12H7NO3S and a molecular weight of 245.26 g/mol. Its IUPAC name is 1-nitrophenoxathiine.

Molecular Properties

Compound Name1-nitrophenoxathiine
PubChem CID5252552
Molecular FormulaC12H7NO3S
Molecular Weight245.26 g/mol
Exact Mass245.01
IUPAC Name1-nitrophenoxathiine
SMILESO=[N+]([O-])c1cccc2c1Sc1ccccc1O2
InChIInChI=1S/C12H7NO3S/c14-13(15)8-4-3-6-10-12(8)17-11-7-2-1-5-9(11)16-10/h1-7H
InChIKeyCBGHRRLFUFFNJK-UHFFFAOYSA-N
XLogP3.85
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 53.85
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'}

Analyze 1-nitrophenoxathiine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-nitrophenoxathiine?
The IUPAC name of 1-nitrophenoxathiine (CID 5252552) is 1-nitrophenoxathiine.
What is the SMILES notation for 1-nitrophenoxathiine?
The canonical SMILES for 1-nitrophenoxathiine is O=[N+]([O-])c1cccc2c1Sc1ccccc1O2.
What is the InChIKey of 1-nitrophenoxathiine?
The InChIKey is CBGHRRLFUFFNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO3S/c14-13(15)8-4-3-6-10-12(8)17-11-7-2-1-5-9(11)16-10/h1-7H.
What are the key properties of 1-nitrophenoxathiine?
1-nitrophenoxathiine has a molecular weight of 245.26 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrophenoxathiine is sourced from PubChem (CID 5252552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).