4-(6,7-dimethylquinoxalin-2-yl)-1,3-dithiole-2-thione

C13H10N2S3 — CID 86084869

IUPAC4-(6,7-dimethylquinoxalin-2-yl)-1,3-dithiole-2-thione
SMILESCc1cc2ncc(-c3csc(=S)s3)nc2cc1C
InChIInChI=1S/C13H10N2S3/c1-7-3-9-10(4-8(7)2)15-11(5-14-9)12-6-17-13(16)18-12/h3-6H,1-2H3
InChIKeyOCSYPWYDRCTZCG-UHFFFAOYSA-N
MW290.44 g/mol
LogP4.77
Rot. Bonds1

About 4-(6,7-dimethylquinoxalin-2-yl)-1,3-dithiole-2-thione

4-(6,7-dimethylquinoxalin-2-yl)-1,3-dithiole-2-thione (PubChem CID 86084869) has the molecular formula C13H10N2S3 and a molecular weight of 290.44 g/mol. Its IUPAC name is 4-(6,7-dimethylquinoxalin-2-yl)-1,3-dithiole-2-thione.

Molecular Properties

Compound Name4-(6,7-dimethylquinoxalin-2-yl)-1,3-dithiole-2-thione
PubChem CID86084869
Molecular FormulaC13H10N2S3
Molecular Weight290.44 g/mol
Exact Mass290.00
IUPAC Name4-(6,7-dimethylquinoxalin-2-yl)-1,3-dithiole-2-thione
SMILESCc1cc2ncc(-c3csc(=S)s3)nc2cc1C
InChIInChI=1S/C13H10N2S3/c1-7-3-9-10(4-8(7)2)15-11(5-14-9)12-6-17-13(16)18-12/h3-6H,1-2H3
InChIKeyOCSYPWYDRCTZCG-UHFFFAOYSA-N
XLogP4.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethylquinoxalin-2-yl)-1,3-dithiole-2-thione?
The IUPAC name of 4-(6,7-dimethylquinoxalin-2-yl)-1,3-dithiole-2-thione (CID 86084869) is 4-(6,7-dimethylquinoxalin-2-yl)-1,3-dithiole-2-thione.
What is the SMILES notation for 4-(6,7-dimethylquinoxalin-2-yl)-1,3-dithiole-2-thione?
The canonical SMILES for 4-(6,7-dimethylquinoxalin-2-yl)-1,3-dithiole-2-thione is Cc1cc2ncc(-c3csc(=S)s3)nc2cc1C.
What is the InChIKey of 4-(6,7-dimethylquinoxalin-2-yl)-1,3-dithiole-2-thione?
The InChIKey is OCSYPWYDRCTZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S3/c1-7-3-9-10(4-8(7)2)15-11(5-14-9)12-6-17-13(16)18-12/h3-6H,1-2H3.
What are the key properties of 4-(6,7-dimethylquinoxalin-2-yl)-1,3-dithiole-2-thione?
4-(6,7-dimethylquinoxalin-2-yl)-1,3-dithiole-2-thione has a molecular weight of 290.44 g/mol, XLogP of 4.77, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethylquinoxalin-2-yl)-1,3-dithiole-2-thione is sourced from PubChem (CID 86084869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).