5-azido-6-(4-nitrophenyl)-2,3-dihydro-1,4-dithiine

C10H8N4O2S2 — CID 11460173

IUPAC5-azido-6-(4-nitrophenyl)-2,3-dihydro-1,4-dithiine
SMILES[N-]=[N+]=NC1=C(c2ccc([N+](=O)[O-])cc2)SCCS1
InChIInChI=1S/C10H8N4O2S2/c11-13-12-10-9(17-5-6-18-10)7-1-3-8(4-2-7)14(15)16/h1-4H,5-6H2
InChIKeyRUYQRMXCVONVSW-UHFFFAOYSA-N
MW280.33 g/mol
LogP4.01
Rot. Bonds3

About 5-azido-6-(4-nitrophenyl)-2,3-dihydro-1,4-dithiine

5-azido-6-(4-nitrophenyl)-2,3-dihydro-1,4-dithiine (PubChem CID 11460173) has the molecular formula C10H8N4O2S2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 5-azido-6-(4-nitrophenyl)-2,3-dihydro-1,4-dithiine.

Molecular Properties

Compound Name5-azido-6-(4-nitrophenyl)-2,3-dihydro-1,4-dithiine
PubChem CID11460173
Molecular FormulaC10H8N4O2S2
Molecular Weight280.33 g/mol
Exact Mass280.01
IUPAC Name5-azido-6-(4-nitrophenyl)-2,3-dihydro-1,4-dithiine
SMILES[N-]=[N+]=NC1=C(c2ccc([N+](=O)[O-])cc2)SCCS1
InChIInChI=1S/C10H8N4O2S2/c11-13-12-10-9(17-5-6-18-10)7-1-3-8(4-2-7)14(15)16/h1-4H,5-6H2
InChIKeyRUYQRMXCVONVSW-UHFFFAOYSA-N
XLogP4.01
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 5-azido-6-(4-nitrophenyl)-2,3-dihydro-1,4-dithiine?
The IUPAC name of 5-azido-6-(4-nitrophenyl)-2,3-dihydro-1,4-dithiine (CID 11460173) is 5-azido-6-(4-nitrophenyl)-2,3-dihydro-1,4-dithiine.
What is the SMILES notation for 5-azido-6-(4-nitrophenyl)-2,3-dihydro-1,4-dithiine?
The canonical SMILES for 5-azido-6-(4-nitrophenyl)-2,3-dihydro-1,4-dithiine is [N-]=[N+]=NC1=C(c2ccc([N+](=O)[O-])cc2)SCCS1.
What is the InChIKey of 5-azido-6-(4-nitrophenyl)-2,3-dihydro-1,4-dithiine?
The InChIKey is RUYQRMXCVONVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O2S2/c11-13-12-10-9(17-5-6-18-10)7-1-3-8(4-2-7)14(15)16/h1-4H,5-6H2.
What are the key properties of 5-azido-6-(4-nitrophenyl)-2,3-dihydro-1,4-dithiine?
5-azido-6-(4-nitrophenyl)-2,3-dihydro-1,4-dithiine has a molecular weight of 280.33 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-6-(4-nitrophenyl)-2,3-dihydro-1,4-dithiine is sourced from PubChem (CID 11460173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).