ethane;2-imino-4-methylsulfonylnaphthalen-1-one

C13H15NO3S — CID 144598380

IUPACethane;2-imino-4-methylsulfonylnaphthalen-1-one
SMILESCC.[H]/N=C1\C=C(S(C)(=O)=O)c2ccccc2C1=O
InChIInChI=1S/C11H9NO3S.C2H6/c1-16(14,15)10-6-9(12)11(13)8-5-3-2-4-7(8)10;1-2/h2-6,12H,1H3;1-2H3/b12-9+;
InChIKeyWCAQZZCGLDFGDG-NBYYMMLRSA-N
MW265.33 g/mol
LogP2.31
Rot. Bonds1

About ethane;2-imino-4-methylsulfonylnaphthalen-1-one

ethane;2-imino-4-methylsulfonylnaphthalen-1-one (PubChem CID 144598380) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is ethane;2-imino-4-methylsulfonylnaphthalen-1-one.

Molecular Properties

Compound Nameethane;2-imino-4-methylsulfonylnaphthalen-1-one
PubChem CID144598380
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Nameethane;2-imino-4-methylsulfonylnaphthalen-1-one
SMILESCC.[H]/N=C1\C=C(S(C)(=O)=O)c2ccccc2C1=O
InChIInChI=1S/C11H9NO3S.C2H6/c1-16(14,15)10-6-9(12)11(13)8-5-3-2-4-7(8)10;1-2/h2-6,12H,1H3;1-2H3/b12-9+;
InChIKeyWCAQZZCGLDFGDG-NBYYMMLRSA-N
XLogP2.31
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-2-iminonaphthalen-1-one
CID 130194104
2-chloro-4-iminonaphthalen-1-one
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anthracene-9,10-dione;methanesulfonyl chloride
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2-methyl-4-methylsulfonyl-2H-naphthalen-1-one
CID 72540039
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CID 163951696
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CID 162250310
ethane;methane;3-methylsulfonyl-1H-indene
CID 160773183
12-methylsulfonylbenzo[c][1]benzazocine
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lithium;anthracene-9,10-dione;hydride
CID 174683199
CID 66807709
CID 66807709

Frequently Asked Questions

What is the IUPAC name of ethane;2-imino-4-methylsulfonylnaphthalen-1-one?
The IUPAC name of ethane;2-imino-4-methylsulfonylnaphthalen-1-one (CID 144598380) is ethane;2-imino-4-methylsulfonylnaphthalen-1-one.
What is the SMILES notation for ethane;2-imino-4-methylsulfonylnaphthalen-1-one?
The canonical SMILES for ethane;2-imino-4-methylsulfonylnaphthalen-1-one is CC.[H]/N=C1\C=C(S(C)(=O)=O)c2ccccc2C1=O.
What is the InChIKey of ethane;2-imino-4-methylsulfonylnaphthalen-1-one?
The InChIKey is WCAQZZCGLDFGDG-NBYYMMLRSA-N. The full InChI is InChI=1S/C11H9NO3S.C2H6/c1-16(14,15)10-6-9(12)11(13)8-5-3-2-4-7(8)10;1-2/h2-6,12H,1H3;1-2H3/b12-9+;.
What are the key properties of ethane;2-imino-4-methylsulfonylnaphthalen-1-one?
ethane;2-imino-4-methylsulfonylnaphthalen-1-one has a molecular weight of 265.33 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-imino-4-methylsulfonylnaphthalen-1-one is sourced from PubChem (CID 144598380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).