S-(2,3-dinitrooxypropyl) 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanethioate

C23H21FN2O7S2 — CID 143199728

About S-(2,3-dinitrooxypropyl) 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanethioate

S-(2,3-dinitrooxypropyl) 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanethioate (PubChem CID 143199728) has the molecular formula C23H21FN2O7S2 and a molecular weight of 520.56 g/mol. Its IUPAC name is S-(2,3-dinitrooxypropyl) 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanethioate.

Molecular Properties

• Compound Name: S-(2,3-dinitrooxypropyl) 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanethioate
• PubChem CID: 143199728
• Molecular Formula: C23H21FN2O7S2
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.08
• IUPAC Name: S-(2,3-dinitrooxypropyl) 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanethioate
• SMILES: CSc1ccc(/C=C2/C(C)=C(CC(=O)SCC(CO[N+](=O)[O-])O[N+](=O)[O-])c3cc(F)ccc32)cc1
• InChI: InChI=1S/C23H21FN2O7S2/c1-14-20(9-15-3-6-18(34-2)7-4-15)19-8-5-16(24)10-22(19)21(14)11-23(27)35-13-17(33-26(30)31)12-32-25(28)29/h3-10,17H,11-13H2,1-2H3/b20-9-
• InChIKey: RETFJOJRGKHGGP-UKWGHVSLSA-N
• XLogP: 5.31
• TPSA: 121.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-(2,3-dinitrooxypropyl) 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanethioate?

The IUPAC name of S-(2,3-dinitrooxypropyl) 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanethioate (CID 143199728) is S-(2,3-dinitrooxypropyl) 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanethioate.

What is the SMILES notation for S-(2,3-dinitrooxypropyl) 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanethioate?

The canonical SMILES for S-(2,3-dinitrooxypropyl) 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanethioate is CSc1ccc(/C=C2/C(C)=C(CC(=O)SCC(CO[N+](=O)[O-])O[N+](=O)[O-])c3cc(F)ccc32)cc1.

What is the InChIKey of S-(2,3-dinitrooxypropyl) 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanethioate?

The InChIKey is RETFJOJRGKHGGP-UKWGHVSLSA-N. The full InChI is InChI=1S/C23H21FN2O7S2/c1-14-20(9-15-3-6-18(34-2)7-4-15)19-8-5-16(24)10-22(19)21(14)11-23(27)35-13-17(33-26(30)31)12-32-25(28)29/h3-10,17H,11-13H2,1-2H3/b20-9-.

What are the key properties of S-(2,3-dinitrooxypropyl) 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanethioate?

S-(2,3-dinitrooxypropyl) 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanethioate has a molecular weight of 520.56 g/mol, XLogP of 5.31, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for S-(2,3-dinitrooxypropyl) 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanethioate is sourced from PubChem (CID 143199728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).