3-oxo-7-phenylsulfanylphenalene-1,2-dicarbonitrile

C21H10N2OS — CID 164609712

IUPAC3-oxo-7-phenylsulfanylphenalene-1,2-dicarbonitrile
SMILESN#CC1=C(C#N)c2ccc(Sc3ccccc3)c3cccc(c23)C1=O
InChIInChI=1S/C21H10N2OS/c22-11-17-14-9-10-19(25-13-5-2-1-3-6-13)15-7-4-8-16(20(14)15)21(24)18(17)12-23/h1-10H
InChIKeyMRESQISEHWJSRZ-UHFFFAOYSA-N
MW338.39 g/mol
LogP4.99
Rot. Bonds2

About 3-oxo-7-phenylsulfanylphenalene-1,2-dicarbonitrile

3-oxo-7-phenylsulfanylphenalene-1,2-dicarbonitrile (PubChem CID 164609712) has the molecular formula C21H10N2OS and a molecular weight of 338.39 g/mol. Its IUPAC name is 3-oxo-7-phenylsulfanylphenalene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-oxo-7-phenylsulfanylphenalene-1,2-dicarbonitrile
PubChem CID164609712
Molecular FormulaC21H10N2OS
Molecular Weight338.39 g/mol
Exact Mass338.05
IUPAC Name3-oxo-7-phenylsulfanylphenalene-1,2-dicarbonitrile
SMILESN#CC1=C(C#N)c2ccc(Sc3ccccc3)c3cccc(c23)C1=O
InChIInChI=1S/C21H10N2OS/c22-11-17-14-9-10-19(25-13-5-2-1-3-6-13)15-7-4-8-16(20(14)15)21(24)18(17)12-23/h1-10H
InChIKeyMRESQISEHWJSRZ-UHFFFAOYSA-N
XLogP4.99
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-7-phenylsulfanylphenalene-1,2-dicarbonitrile?
The IUPAC name of 3-oxo-7-phenylsulfanylphenalene-1,2-dicarbonitrile (CID 164609712) is 3-oxo-7-phenylsulfanylphenalene-1,2-dicarbonitrile.
What is the SMILES notation for 3-oxo-7-phenylsulfanylphenalene-1,2-dicarbonitrile?
The canonical SMILES for 3-oxo-7-phenylsulfanylphenalene-1,2-dicarbonitrile is N#CC1=C(C#N)c2ccc(Sc3ccccc3)c3cccc(c23)C1=O.
What is the InChIKey of 3-oxo-7-phenylsulfanylphenalene-1,2-dicarbonitrile?
The InChIKey is MRESQISEHWJSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10N2OS/c22-11-17-14-9-10-19(25-13-5-2-1-3-6-13)15-7-4-8-16(20(14)15)21(24)18(17)12-23/h1-10H.
What are the key properties of 3-oxo-7-phenylsulfanylphenalene-1,2-dicarbonitrile?
3-oxo-7-phenylsulfanylphenalene-1,2-dicarbonitrile has a molecular weight of 338.39 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-7-phenylsulfanylphenalene-1,2-dicarbonitrile is sourced from PubChem (CID 164609712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).