[6-[(2S)-1-oxo-1-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]propan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate

C33H27NO7S3 — CID 90323519

About [6-[(2S)-1-oxo-1-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]propan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate

[6-[(2S)-1-oxo-1-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]propan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate (PubChem CID 90323519) has the molecular formula C33H27NO7S3 and a molecular weight of 645.78 g/mol. Its IUPAC name is [6-[(2S)-1-oxo-1-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]propan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate.

Molecular Properties

• Compound Name: [6-[(2S)-1-oxo-1-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]propan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate
• PubChem CID: 90323519
• Molecular Formula: C33H27NO7S3
• Molecular Weight: 645.78 g/mol
• Exact Mass: 645.09
• IUPAC Name: [6-[(2S)-1-oxo-1-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]propan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate
• SMILES: CCC(Cc1ccc(C(=O)Oc2ccc3cc([C@H](C)C(=O)Oc4ccc(-c5cc(=S)ss5)cc4)ccc3c2)cc1)O[N+](=O)[O-]
• InChI: InChI=1S/C33H27NO7S3/c1-3-27(41-34(37)38)16-21-4-6-23(7-5-21)33(36)40-29-15-12-25-17-24(8-9-26(25)18-29)20(2)32(35)39-28-13-10-22(11-14-28)30-19-31(42)44-43-30/h4-15,17-20,27H,3,16H2,1-2H3/t20-,27?/m0/s1
• InChIKey: CWYNQKHCYMYLKW-SVQMELKDSA-N
• XLogP: 8.82
• TPSA: 104.97 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.78
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[(2S)-1-oxo-1-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]propan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate?

The IUPAC name of [6-[(2S)-1-oxo-1-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]propan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate (CID 90323519) is [6-[(2S)-1-oxo-1-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]propan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate.

What is the SMILES notation for [6-[(2S)-1-oxo-1-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]propan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate?

The canonical SMILES for [6-[(2S)-1-oxo-1-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]propan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate is CCC(Cc1ccc(C(=O)Oc2ccc3cc([C@H](C)C(=O)Oc4ccc(-c5cc(=S)ss5)cc4)ccc3c2)cc1)O[N+](=O)[O-].

What is the InChIKey of [6-[(2S)-1-oxo-1-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]propan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate?

The InChIKey is CWYNQKHCYMYLKW-SVQMELKDSA-N. The full InChI is InChI=1S/C33H27NO7S3/c1-3-27(41-34(37)38)16-21-4-6-23(7-5-21)33(36)40-29-15-12-25-17-24(8-9-26(25)18-29)20(2)32(35)39-28-13-10-22(11-14-28)30-19-31(42)44-43-30/h4-15,17-20,27H,3,16H2,1-2H3/t20-,27?/m0/s1.

What are the key properties of [6-[(2S)-1-oxo-1-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]propan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate?

[6-[(2S)-1-oxo-1-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]propan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate has a molecular weight of 645.78 g/mol, XLogP of 8.82, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(2S)-1-oxo-1-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]propan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate is sourced from PubChem (CID 90323519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).