3-phenylsulfanyl-1,10-phenanthroline

C18H12N2S — CID 167351209

IUPAC3-phenylsulfanyl-1,10-phenanthroline
SMILESc1ccc(Sc2cnc3c(ccc4cccnc43)c2)cc1
InChIInChI=1S/C18H12N2S/c1-2-6-15(7-3-1)21-16-11-14-9-8-13-5-4-10-19-17(13)18(14)20-12-16/h1-12H
InChIKeyWXICOWGKBSHUQM-UHFFFAOYSA-N
MW288.38 g/mol
LogP4.93
Rot. Bonds2

About 3-phenylsulfanyl-1,10-phenanthroline

3-phenylsulfanyl-1,10-phenanthroline (PubChem CID 167351209) has the molecular formula C18H12N2S and a molecular weight of 288.38 g/mol. Its IUPAC name is 3-phenylsulfanyl-1,10-phenanthroline.

Molecular Properties

Compound Name3-phenylsulfanyl-1,10-phenanthroline
PubChem CID167351209
Molecular FormulaC18H12N2S
Molecular Weight288.38 g/mol
Exact Mass288.07
IUPAC Name3-phenylsulfanyl-1,10-phenanthroline
SMILESc1ccc(Sc2cnc3c(ccc4cccnc43)c2)cc1
InChIInChI=1S/C18H12N2S/c1-2-6-15(7-3-1)21-16-11-14-9-8-13-5-4-10-19-17(13)18(14)20-12-16/h1-12H
InChIKeyWXICOWGKBSHUQM-UHFFFAOYSA-N
XLogP4.93
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)sulfanyl-1,10-phenanthroline
CID 166805531
iridium(3+);1,10-phenanthroline
CID 175702049
3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline
CID 118405011
osmium;tris(1,10-phenanthroline)
CID 14251798
1,10-phenanthroline;samarium
CID 174616745
bis(1,10-phenanthroline);dihydrobromide
CID 70430219
CID 58385596
CID 58385596
europium;1,10-phenanthroline
CID 20606755
bis(1,10-phenanthroline);ruthenium
CID 15001085
3-bromo-1,10-phenanthroline;ruthenium
CID 59061228
3-[3-(1,10-phenanthrolin-3-yl)anthracen-2-yl]-1,10-phenanthroline
CID 170897527
3-(9H-fluoren-9-yl)-1,10-phenanthroline
CID 101126567

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-1,10-phenanthroline?
The IUPAC name of 3-phenylsulfanyl-1,10-phenanthroline (CID 167351209) is 3-phenylsulfanyl-1,10-phenanthroline.
What is the SMILES notation for 3-phenylsulfanyl-1,10-phenanthroline?
The canonical SMILES for 3-phenylsulfanyl-1,10-phenanthroline is c1ccc(Sc2cnc3c(ccc4cccnc43)c2)cc1.
What is the InChIKey of 3-phenylsulfanyl-1,10-phenanthroline?
The InChIKey is WXICOWGKBSHUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2S/c1-2-6-15(7-3-1)21-16-11-14-9-8-13-5-4-10-19-17(13)18(14)20-12-16/h1-12H.
What are the key properties of 3-phenylsulfanyl-1,10-phenanthroline?
3-phenylsulfanyl-1,10-phenanthroline has a molecular weight of 288.38 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-1,10-phenanthroline is sourced from PubChem (CID 167351209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).