1-amino-7-methylsulfanylanthracene-9,10-dione

C15H11NO2S — CID 154170210

IUPAC1-amino-7-methylsulfanylanthracene-9,10-dione
SMILESCSc1ccc2c(c1)C(=O)c1c(N)cccc1C2=O
InChIInChI=1S/C15H11NO2S/c1-19-8-5-6-9-11(7-8)15(18)13-10(14(9)17)3-2-4-12(13)16/h2-7H,16H2,1H3
InChIKeyPSANCCGHPMAMIV-UHFFFAOYSA-N
MW269.33 g/mol
LogP2.77
Rot. Bonds1

About 1-amino-7-methylsulfanylanthracene-9,10-dione

1-amino-7-methylsulfanylanthracene-9,10-dione (PubChem CID 154170210) has the molecular formula C15H11NO2S and a molecular weight of 269.33 g/mol. Its IUPAC name is 1-amino-7-methylsulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-7-methylsulfanylanthracene-9,10-dione
PubChem CID154170210
Molecular FormulaC15H11NO2S
Molecular Weight269.33 g/mol
Exact Mass269.05
IUPAC Name1-amino-7-methylsulfanylanthracene-9,10-dione
SMILESCSc1ccc2c(c1)C(=O)c1c(N)cccc1C2=O
InChIInChI=1S/C15H11NO2S/c1-19-8-5-6-9-11(7-8)15(18)13-10(14(9)17)3-2-4-12(13)16/h2-7H,16H2,1H3
InChIKeyPSANCCGHPMAMIV-UHFFFAOYSA-N
XLogP2.77
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,7-bis(methylsulfanyl)fluoren-9-one
CID 175439265
1-aminoanthracene-9,10-dione;molecular nitrogen
CID 67788391
5-amino-9,10-dioxoanthracene-2-sulfonic acid
CID 3015518
1-aminoanthracene-9,10-dione;dichloromethane
CID 160969534
1-[(5-amino-9,10-dioxoanthracen-1-yl)amino]-4-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione
CID 6165091
5-methylsulfanyl-2-phenylaniline
CID 19089196
1-amino-5-phenylanthracene-9,10-dione
CID 154123056
3-methyl-6-methylsulfanylphenanthrene-9,10-dione
CID 170677221
6-amino-1-(methylamino)anthracene-9,10-dione
CID 154343227
anthracene-9,10-dione;1-methylanthracene-9,10-dione
CID 158636797
1-amino-5-(2,5-dichlorophenyl)sulfanylanthracene-9,10-dione
CID 22759183
(4-methylsulfanylphenyl)methyl 9,10-dioxoanthracene-1-carboxylate
CID 7694423

Frequently Asked Questions

What is the IUPAC name of 1-amino-7-methylsulfanylanthracene-9,10-dione?
The IUPAC name of 1-amino-7-methylsulfanylanthracene-9,10-dione (CID 154170210) is 1-amino-7-methylsulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-amino-7-methylsulfanylanthracene-9,10-dione?
The canonical SMILES for 1-amino-7-methylsulfanylanthracene-9,10-dione is CSc1ccc2c(c1)C(=O)c1c(N)cccc1C2=O.
What is the InChIKey of 1-amino-7-methylsulfanylanthracene-9,10-dione?
The InChIKey is PSANCCGHPMAMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2S/c1-19-8-5-6-9-11(7-8)15(18)13-10(14(9)17)3-2-4-12(13)16/h2-7H,16H2,1H3.
What are the key properties of 1-amino-7-methylsulfanylanthracene-9,10-dione?
1-amino-7-methylsulfanylanthracene-9,10-dione has a molecular weight of 269.33 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-7-methylsulfanylanthracene-9,10-dione is sourced from PubChem (CID 154170210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).