2-[(4-nitrophenyl)methylsulfanyl]naphthalene-1,4-dione

C17H11NO4S — CID 139943523

IUPAC2-[(4-nitrophenyl)methylsulfanyl]naphthalene-1,4-dione
SMILESO=C1C=C(SCc2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21
InChIInChI=1S/C17H11NO4S/c19-15-9-16(17(20)14-4-2-1-3-13(14)15)23-10-11-5-7-12(8-6-11)18(21)22/h1-9H,10H2
InChIKeyCYSIAXLPZSGHCF-UHFFFAOYSA-N
MW325.35 g/mol
LogP3.79
Rot. Bonds4

About 2-[(4-nitrophenyl)methylsulfanyl]naphthalene-1,4-dione

2-[(4-nitrophenyl)methylsulfanyl]naphthalene-1,4-dione (PubChem CID 139943523) has the molecular formula C17H11NO4S and a molecular weight of 325.35 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methylsulfanyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methylsulfanyl]naphthalene-1,4-dione
PubChem CID139943523
Molecular FormulaC17H11NO4S
Molecular Weight325.35 g/mol
Exact Mass325.04
IUPAC Name2-[(4-nitrophenyl)methylsulfanyl]naphthalene-1,4-dione
SMILESO=C1C=C(SCc2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21
InChIInChI=1S/C17H11NO4S/c19-15-9-16(17(20)14-4-2-1-3-13(14)15)23-10-11-5-7-12(8-6-11)18(21)22/h1-9H,10H2
InChIKeyCYSIAXLPZSGHCF-UHFFFAOYSA-N
XLogP3.79
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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

1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
3-(2-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 40930826
2,5-bis(benzylsulfanyl)cyclohexa-2,5-diene-1,4-dione
CID 54305778
1-ethyl-4-nitrobenzene;1-phenylethylbenzene
CID 145486394
1-(hydroxysulfanylmethyl)-4-nitrobenzene
CID 163691163
5-[(4-nitrophenyl)methylsulfanyl]-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one
CID 163337109
1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 15716431
1-nitro-4-[(phenyldisulfanyl)methyl]benzene
CID 14792651
1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
CID 4247940
2-heptylsulfanylnaphthalene-1,4-dione
CID 57411027
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2624221
4-amino-6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 2049760

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]naphthalene-1,4-dione?
The IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]naphthalene-1,4-dione (CID 139943523) is 2-[(4-nitrophenyl)methylsulfanyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[(4-nitrophenyl)methylsulfanyl]naphthalene-1,4-dione?
The canonical SMILES for 2-[(4-nitrophenyl)methylsulfanyl]naphthalene-1,4-dione is O=C1C=C(SCc2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21.
What is the InChIKey of 2-[(4-nitrophenyl)methylsulfanyl]naphthalene-1,4-dione?
The InChIKey is CYSIAXLPZSGHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO4S/c19-15-9-16(17(20)14-4-2-1-3-13(14)15)23-10-11-5-7-12(8-6-11)18(21)22/h1-9H,10H2.
What are the key properties of 2-[(4-nitrophenyl)methylsulfanyl]naphthalene-1,4-dione?
2-[(4-nitrophenyl)methylsulfanyl]naphthalene-1,4-dione has a molecular weight of 325.35 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methylsulfanyl]naphthalene-1,4-dione is sourced from PubChem (CID 139943523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).