1,3-dithiolan-2-yl-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone

C13H15FN2OS2 — CID 122133504

IUPAC1,3-dithiolan-2-yl-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
SMILESCN1CCN(C(=O)C2SCCS2)c2cc(F)ccc21
InChIInChI=1S/C13H15FN2OS2/c1-15-4-5-16(12(17)13-18-6-7-19-13)11-8-9(14)2-3-10(11)15/h2-3,8,13H,4-7H2,1H3
InChIKeyBVNFRESNHSPBSU-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.41
Rot. Bonds1

About 1,3-dithiolan-2-yl-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone

1,3-dithiolan-2-yl-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone (PubChem CID 122133504) has the molecular formula C13H15FN2OS2 and a molecular weight of 298.41 g/mol. Its IUPAC name is 1,3-dithiolan-2-yl-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone.

Molecular Properties

Compound Name1,3-dithiolan-2-yl-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
PubChem CID122133504
Molecular FormulaC13H15FN2OS2
Molecular Weight298.41 g/mol
Exact Mass298.06
IUPAC Name1,3-dithiolan-2-yl-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
SMILESCN1CCN(C(=O)C2SCCS2)c2cc(F)ccc21
InChIInChI=1S/C13H15FN2OS2/c1-15-4-5-16(12(17)13-18-6-7-19-13)11-8-9(14)2-3-10(11)15/h2-3,8,13H,4-7H2,1H3
InChIKeyBVNFRESNHSPBSU-UHFFFAOYSA-N
XLogP2.41
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dithiolan-2-yl-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone?
The IUPAC name of 1,3-dithiolan-2-yl-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone (CID 122133504) is 1,3-dithiolan-2-yl-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone.
What is the SMILES notation for 1,3-dithiolan-2-yl-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone?
The canonical SMILES for 1,3-dithiolan-2-yl-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone is CN1CCN(C(=O)C2SCCS2)c2cc(F)ccc21.
What is the InChIKey of 1,3-dithiolan-2-yl-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone?
The InChIKey is BVNFRESNHSPBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2OS2/c1-15-4-5-16(12(17)13-18-6-7-19-13)11-8-9(14)2-3-10(11)15/h2-3,8,13H,4-7H2,1H3.
What are the key properties of 1,3-dithiolan-2-yl-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone?
1,3-dithiolan-2-yl-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone has a molecular weight of 298.41 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dithiolan-2-yl-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone is sourced from PubChem (CID 122133504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).