4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione

C24H17NO5S2 — CID 71569554

IUPAC4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione
SMILESCSc1ccc(SC(C2=C(O)c3ccccc3C(=O)C2=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H17NO5S2/c1-31-16-10-12-17(13-11-16)32-24(14-6-8-15(9-7-14)25(29)30)20-21(26)18-4-2-3-5-19(18)22(27)23(20)28/h2-13,24,26H,1H3
InChIKeyXXJUYHCQYRJJDE-UHFFFAOYSA-N
MW463.54 g/mol
LogP5.88
Rot. Bonds6

About 4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione

4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione (PubChem CID 71569554) has the molecular formula C24H17NO5S2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione
PubChem CID71569554
Molecular FormulaC24H17NO5S2
Molecular Weight463.54 g/mol
Exact Mass463.05
IUPAC Name4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione
SMILESCSc1ccc(SC(C2=C(O)c3ccccc3C(=O)C2=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H17NO5S2/c1-31-16-10-12-17(13-11-16)32-24(14-6-8-15(9-7-14)25(29)30)20-21(26)18-4-2-3-5-19(18)22(27)23(20)28/h2-13,24,26H,1H3
InChIKeyXXJUYHCQYRJJDE-UHFFFAOYSA-N
XLogP5.88
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_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 4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione (CID 71569554) is 4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione is CSc1ccc(SC(C2=C(O)c3ccccc3C(=O)C2=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione?
The InChIKey is XXJUYHCQYRJJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO5S2/c1-31-16-10-12-17(13-11-16)32-24(14-6-8-15(9-7-14)25(29)30)20-21(26)18-4-2-3-5-19(18)22(27)23(20)28/h2-13,24,26H,1H3.
What are the key properties of 4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione?
4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione has a molecular weight of 463.54 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione is sourced from PubChem (CID 71569554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).