2-(4-methylsulfanylanilino)naphthalene-1,4-dione

C17H13NO2S — CID 138969808

IUPAC2-(4-methylsulfanylanilino)naphthalene-1,4-dione
SMILESCSc1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO2S/c1-21-12-8-6-11(7-9-12)18-15-10-16(19)13-4-2-3-5-14(13)17(15)20/h2-10,18H,1H3
InChIKeyJIZYPECYCJQTCJ-UHFFFAOYSA-N
MW295.36 g/mol
LogP3.78
Rot. Bonds3

About 2-(4-methylsulfanylanilino)naphthalene-1,4-dione

2-(4-methylsulfanylanilino)naphthalene-1,4-dione (PubChem CID 138969808) has the molecular formula C17H13NO2S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-(4-methylsulfanylanilino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(4-methylsulfanylanilino)naphthalene-1,4-dione
PubChem CID138969808
Molecular FormulaC17H13NO2S
Molecular Weight295.36 g/mol
Exact Mass295.07
IUPAC Name2-(4-methylsulfanylanilino)naphthalene-1,4-dione
SMILESCSc1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO2S/c1-21-12-8-6-11(7-9-12)18-15-10-16(19)13-4-2-3-5-14(13)17(15)20/h2-10,18H,1H3
InChIKeyJIZYPECYCJQTCJ-UHFFFAOYSA-N
XLogP3.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-Phenylamino-1,4-naphthoquinone
CID 81124
Q182 4-Anilino-1,2-naphthoquinone
CID 344131
2-Anilino-3-chloro-1,4-naphthoquinone
CID 14161
2-Amino-3-[(3,5-dimethylphenyl)amino]naphthoquinone
CID 24761574
2-Amino-3-(m-tolylamino)naphthalene-1,4-dione
CID 11976150
4-[(1,4-Dioxo-2-naphthalenyl)amino]benzenesulfonamide
CID 12387471
4-[(3,4-Dioxo-3,4-dihydro-1-naphthalenyl)amino]benzenesulfonamide
CID 367783
Stk238931
CID 926198
4-(4-Toluidino)-1,2-naphthalenedione
CID 272567
2-(4-Methylanilino)naphthalene-1,4-dione
CID 279009
2-{[3-(Trifluoromethyl)phenyl]amino}naphthalene-1,4-dione
CID 674116
2-[(4-Fluorophenyl)amino]-1,4-naphthalenedione
CID 15537875

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylanilino)naphthalene-1,4-dione?
The IUPAC name of 2-(4-methylsulfanylanilino)naphthalene-1,4-dione (CID 138969808) is 2-(4-methylsulfanylanilino)naphthalene-1,4-dione.
What is the SMILES notation for 2-(4-methylsulfanylanilino)naphthalene-1,4-dione?
The canonical SMILES for 2-(4-methylsulfanylanilino)naphthalene-1,4-dione is CSc1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(4-methylsulfanylanilino)naphthalene-1,4-dione?
The InChIKey is JIZYPECYCJQTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2S/c1-21-12-8-6-11(7-9-12)18-15-10-16(19)13-4-2-3-5-14(13)17(15)20/h2-10,18H,1H3.
What are the key properties of 2-(4-methylsulfanylanilino)naphthalene-1,4-dione?
2-(4-methylsulfanylanilino)naphthalene-1,4-dione has a molecular weight of 295.36 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylanilino)naphthalene-1,4-dione is sourced from PubChem (CID 138969808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).