(6S)-3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C23H26N4OS2 — CID 6405814

About (6S)-3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6S)-3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6405814) has the molecular formula C23H26N4OS2 and a molecular weight of 438.62 g/mol. Its IUPAC name is (6S)-3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: (6S)-3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 6405814
• Molecular Formula: C23H26N4OS2
• Molecular Weight: 438.62 g/mol
• Exact Mass: 438.15
• IUPAC Name: (6S)-3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: CCCCCCSc1nnc2c(n1)O[C@@H](c1ccc(SC)cc1)Nc1ccccc1-2
• InChI: InChI=1S/C23H26N4OS2/c1-3-4-5-8-15-30-23-25-22-20(26-27-23)18-9-6-7-10-19(18)24-21(28-22)16-11-13-17(29-2)14-12-16/h6-7,9-14,21,24H,3-5,8,15H2,1-2H3/t21-/m0/s1
• InChIKey: GWXZMCUDGAGMQB-NRFANRHFSA-N
• XLogP: 6.44
• TPSA: 59.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.62
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The IUPAC name of (6S)-3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6405814) is (6S)-3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

What is the SMILES notation for (6S)-3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The canonical SMILES for (6S)-3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCCCSc1nnc2c(n1)O[C@@H](c1ccc(SC)cc1)Nc1ccccc1-2.

What is the InChIKey of (6S)-3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The InChIKey is GWXZMCUDGAGMQB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26N4OS2/c1-3-4-5-8-15-30-23-25-22-20(26-27-23)18-9-6-7-10-19(18)24-21(28-22)16-11-13-17(29-2)14-12-16/h6-7,9-14,21,24H,3-5,8,15H2,1-2H3/t21-/m0/s1.

What are the key properties of (6S)-3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

(6S)-3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 438.62 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6405814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).