5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane

C20H21FN6O2S — CID 139575386

IUPAC5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane
SMILESCc1ccc(SC2OC(CN=[N+]=[N-])C(OCc3ccccc3)C(F)C2N=[N+]=[N-])cc1
InChIInChI=1S/C20H21FN6O2S/c1-13-7-9-15(10-8-13)30-20-18(25-27-23)17(21)19(16(29-20)11-24-26-22)28-12-14-5-3-2-4-6-14/h2-10,16-20H,11-12H2,1H3
InChIKeyALBIOENGSJEARH-UHFFFAOYSA-N
MW428.49 g/mol
LogP5.72
Rot. Bonds8

About 5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane

5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane (PubChem CID 139575386) has the molecular formula C20H21FN6O2S and a molecular weight of 428.49 g/mol. Its IUPAC name is 5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane.

Molecular Properties

Compound Name5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane
PubChem CID139575386
Molecular FormulaC20H21FN6O2S
Molecular Weight428.49 g/mol
Exact Mass428.14
IUPAC Name5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane
SMILESCc1ccc(SC2OC(CN=[N+]=[N-])C(OCc3ccccc3)C(F)C2N=[N+]=[N-])cc1
InChIInChI=1S/C20H21FN6O2S/c1-13-7-9-15(10-8-13)30-20-18(25-27-23)17(21)19(16(29-20)11-24-26-22)28-12-14-5-3-2-4-6-14/h2-10,16-20H,11-12H2,1H3
InChIKeyALBIOENGSJEARH-UHFFFAOYSA-N
XLogP5.72
TPSA115.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.72
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane 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 5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane?
The IUPAC name of 5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane (CID 139575386) is 5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane.
What is the SMILES notation for 5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane?
The canonical SMILES for 5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane is Cc1ccc(SC2OC(CN=[N+]=[N-])C(OCc3ccccc3)C(F)C2N=[N+]=[N-])cc1.
What is the InChIKey of 5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane?
The InChIKey is ALBIOENGSJEARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2S/c1-13-7-9-15(10-8-13)30-20-18(25-27-23)17(21)19(16(29-20)11-24-26-22)28-12-14-5-3-2-4-6-14/h2-10,16-20H,11-12H2,1H3.
What are the key properties of 5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane?
5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane has a molecular weight of 428.49 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane is sourced from PubChem (CID 139575386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).