8-(4-fluorophenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione

C14H9FN2O2S3 — CID 18866011

IUPAC8-(4-fluorophenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione
SMILESO=C1NC(=O)C2C1Sc1[nH]c(=S)sc1C2c1ccc(F)cc1
InChIInChI=1S/C14H9FN2O2S3/c15-6-3-1-5(2-4-6)7-8-9(12(19)16-11(8)18)21-13-10(7)22-14(20)17-13/h1-4,7-9H,(H,17,20)(H,16,18,19)
InChIKeyZKYYGVGDOFUNRB-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.82
Rot. Bonds1

About 8-(4-fluorophenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione

8-(4-fluorophenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione (PubChem CID 18866011) has the molecular formula C14H9FN2O2S3 and a molecular weight of 352.44 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione.

Molecular Properties

Compound Name8-(4-fluorophenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione
PubChem CID18866011
Molecular FormulaC14H9FN2O2S3
Molecular Weight352.44 g/mol
Exact Mass351.98
IUPAC Name8-(4-fluorophenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione
SMILESO=C1NC(=O)C2C1Sc1[nH]c(=S)sc1C2c1ccc(F)cc1
InChIInChI=1S/C14H9FN2O2S3/c15-6-3-1-5(2-4-6)7-8-9(12(19)16-11(8)18)21-13-10(7)22-14(20)17-13/h1-4,7-9H,(H,17,20)(H,16,18,19)
InChIKeyZKYYGVGDOFUNRB-UHFFFAOYSA-N
XLogP2.82
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione?
The IUPAC name of 8-(4-fluorophenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione (CID 18866011) is 8-(4-fluorophenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione.
What is the SMILES notation for 8-(4-fluorophenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione?
The canonical SMILES for 8-(4-fluorophenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione is O=C1NC(=O)C2C1Sc1[nH]c(=S)sc1C2c1ccc(F)cc1.
What is the InChIKey of 8-(4-fluorophenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione?
The InChIKey is ZKYYGVGDOFUNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2O2S3/c15-6-3-1-5(2-4-6)7-8-9(12(19)16-11(8)18)21-13-10(7)22-14(20)17-13/h1-4,7-9H,(H,17,20)(H,16,18,19).
What are the key properties of 8-(4-fluorophenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione?
8-(4-fluorophenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione has a molecular weight of 352.44 g/mol, XLogP of 2.82, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione is sourced from PubChem (CID 18866011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).