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

C24H17NO5S — CID 71569724

IUPAC4-hydroxy-3-[(2-methylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione
SMILESCc1ccccc1SC(C1=C(O)c2ccccc2C(=O)C1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H17NO5S/c1-14-6-2-5-9-19(14)31-24(15-10-12-16(13-11-15)25(29)30)20-21(26)17-7-3-4-8-18(17)22(27)23(20)28/h2-13,24,26H,1H3
InChIKeyHIFYPXPDXWUYFX-UHFFFAOYSA-N
MW431.47 g/mol
LogP5.47
Rot. Bonds5

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

4-hydroxy-3-[(2-methylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione (PubChem CID 71569724) has the molecular formula C24H17NO5S and a molecular weight of 431.47 g/mol. Its IUPAC name is 4-hydroxy-3-[(2-methylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-[(2-methylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione
PubChem CID71569724
Molecular FormulaC24H17NO5S
Molecular Weight431.47 g/mol
Exact Mass431.08
IUPAC Name4-hydroxy-3-[(2-methylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione
SMILESCc1ccccc1SC(C1=C(O)c2ccccc2C(=O)C1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H17NO5S/c1-14-6-2-5-9-19(14)31-24(15-10-12-16(13-11-15)25(29)30)20-21(26)17-7-3-4-8-18(17)22(27)23(20)28/h2-13,24,26H,1H3
InChIKeyHIFYPXPDXWUYFX-UHFFFAOYSA-N
XLogP5.47
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.47
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2-((2-(4-Nitrophenyl)-2-oxoethyl)thio)benzoic acid
CID 2807539
2-[3-(4-Methylphenyl)sulfanyl-4-nitrobenzoyl]benzoic acid
CID 2797518
3-[(4-Chlorophenyl)sulfanyl-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione
CID 71569551
4-Hydroxy-3-[(4-methoxyphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione
CID 71569553
4-Hydroxy-3-[(4-methylsulfanylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione
CID 71569554
4-Hydroxy-3-[(4-hydroxyphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione
CID 71569722
4-Hydroxy-3-[(4-nitrophenyl)-(4-nitrophenyl)sulfanylmethyl]naphthalene-1,2-dione
CID 71569723
4-Hydroxy-3-[(3-methoxyphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione
CID 145984642
2-Hydroxy-3-(4-nitrophenyl)naphthalene-1,4-dione
CID 687148
2-[4-(2,4-Dimethylphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
CID 45318659
2-[4-(2-Methyl-6-nitrophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
CID 151038853
2-[2-(3-Nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid
CID 2807541

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(2-methylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-[(2-methylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione (CID 71569724) is 4-hydroxy-3-[(2-methylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-[(2-methylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-[(2-methylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione is Cc1ccccc1SC(C1=C(O)c2ccccc2C(=O)C1=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-hydroxy-3-[(2-methylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione?
The InChIKey is HIFYPXPDXWUYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO5S/c1-14-6-2-5-9-19(14)31-24(15-10-12-16(13-11-15)25(29)30)20-21(26)17-7-3-4-8-18(17)22(27)23(20)28/h2-13,24,26H,1H3.
What are the key properties of 4-hydroxy-3-[(2-methylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione?
4-hydroxy-3-[(2-methylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione has a molecular weight of 431.47 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(2-methylphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione is sourced from PubChem (CID 71569724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).