3-(4,5-dihydro-1H-imidazol-2-yl)thianthrene 5,5-dioxide

C15H12N2O2S2 — CID 10495637

IUPAC3-(4,5-dihydro-1H-imidazol-2-yl)thianthrene 5,5-dioxide
SMILESO=S1(=O)c2ccccc2Sc2ccc(C3=NCCN3)cc21
InChIInChI=1S/C15H12N2O2S2/c18-21(19)13-4-2-1-3-11(13)20-12-6-5-10(9-14(12)21)15-16-7-8-17-15/h1-6,9H,7-8H2,(H,16,17)
InChIKeyXUOIOIZFPSCRDI-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.33
Rot. Bonds1

About 3-(4,5-dihydro-1H-imidazol-2-yl)thianthrene 5,5-dioxide

3-(4,5-dihydro-1H-imidazol-2-yl)thianthrene 5,5-dioxide (PubChem CID 10495637) has the molecular formula C15H12N2O2S2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 3-(4,5-dihydro-1H-imidazol-2-yl)thianthrene 5,5-dioxide.

Molecular Properties

Compound Name3-(4,5-dihydro-1H-imidazol-2-yl)thianthrene 5,5-dioxide
PubChem CID10495637
Molecular FormulaC15H12N2O2S2
Molecular Weight316.41 g/mol
Exact Mass316.03
IUPAC Name3-(4,5-dihydro-1H-imidazol-2-yl)thianthrene 5,5-dioxide
SMILESO=S1(=O)c2ccccc2Sc2ccc(C3=NCCN3)cc21
InChIInChI=1S/C15H12N2O2S2/c18-21(19)13-4-2-1-3-11(13)20-12-6-5-10(9-14(12)21)15-16-7-8-17-15/h1-6,9H,7-8H2,(H,16,17)
InChIKeyXUOIOIZFPSCRDI-UHFFFAOYSA-N
XLogP2.33
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-yl)thianthrene 5,5-dioxide?
The IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-yl)thianthrene 5,5-dioxide (CID 10495637) is 3-(4,5-dihydro-1H-imidazol-2-yl)thianthrene 5,5-dioxide.
What is the SMILES notation for 3-(4,5-dihydro-1H-imidazol-2-yl)thianthrene 5,5-dioxide?
The canonical SMILES for 3-(4,5-dihydro-1H-imidazol-2-yl)thianthrene 5,5-dioxide is O=S1(=O)c2ccccc2Sc2ccc(C3=NCCN3)cc21.
What is the InChIKey of 3-(4,5-dihydro-1H-imidazol-2-yl)thianthrene 5,5-dioxide?
The InChIKey is XUOIOIZFPSCRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S2/c18-21(19)13-4-2-1-3-11(13)20-12-6-5-10(9-14(12)21)15-16-7-8-17-15/h1-6,9H,7-8H2,(H,16,17).
What are the key properties of 3-(4,5-dihydro-1H-imidazol-2-yl)thianthrene 5,5-dioxide?
3-(4,5-dihydro-1H-imidazol-2-yl)thianthrene 5,5-dioxide has a molecular weight of 316.41 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1H-imidazol-2-yl)thianthrene 5,5-dioxide is sourced from PubChem (CID 10495637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).