4-propylsulfanyl-1,10-phenanthroline-2-carbaldehyde

C16H14N2OS — CID 59497125

IUPAC4-propylsulfanyl-1,10-phenanthroline-2-carbaldehyde
SMILESCCCSc1cc(C=O)nc2c1ccc1cccnc12
InChIInChI=1S/C16H14N2OS/c1-2-8-20-14-9-12(10-19)18-16-13(14)6-5-11-4-3-7-17-15(11)16/h3-7,9-10H,2,8H2,1H3
InChIKeyPBGSOHYXNAMPJZ-UHFFFAOYSA-N
MW282.37 g/mol
LogP4.10
Rot. Bonds4

About 4-propylsulfanyl-1,10-phenanthroline-2-carbaldehyde

4-propylsulfanyl-1,10-phenanthroline-2-carbaldehyde (PubChem CID 59497125) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-propylsulfanyl-1,10-phenanthroline-2-carbaldehyde.

Molecular Properties

Compound Name4-propylsulfanyl-1,10-phenanthroline-2-carbaldehyde
PubChem CID59497125
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name4-propylsulfanyl-1,10-phenanthroline-2-carbaldehyde
SMILESCCCSc1cc(C=O)nc2c1ccc1cccnc12
InChIInChI=1S/C16H14N2OS/c1-2-8-20-14-9-12(10-19)18-16-13(14)6-5-11-4-3-7-17-15(11)16/h3-7,9-10H,2,8H2,1H3
InChIKeyPBGSOHYXNAMPJZ-UHFFFAOYSA-N
XLogP4.10
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-2-methyl-1,10-phenanthroline
CID 71021976
5-[2-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethoxy]ethylsulfanyl]-1,10-phenanthroline
CID 11981557
2-methyl-4-propan-2-ylsulfanyl-1,10-phenanthroline
CID 59497127
dichloromethane;5-methyl-4-methylsulfanyl-1,10-phenanthroline-2-carbaldehyde;(5-methyl-4-methylsulfanyl-1,10-phenanthrolin-2-yl)methanol
CID 159034770
8-(2-ethylsulfonylethylsulfanyl)quinoline
CID 4191456
N-[[4-(2-aminoethoxy)-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine;N-[[4-[2-(diethylamino)ethoxy]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine;N-[[4-(2-methoxyethoxy)-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine;N-[[4-(2-methoxyethylsulfanyl)-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine;N-[(4-propan-2-ylsulfanyl-1,10-phenanthrolin-2-yl)methylidene]hydroxylamine
CID 173109557
bis(1,10-phenanthroline);ruthenium
CID 15001085
CID 58385596
CID 58385596
1,10-phenanthroline;samarium
CID 174616745
osmium;tris(1,10-phenanthroline)
CID 14251798
iridium(3+);1,10-phenanthroline
CID 175702049
bis(1,10-phenanthroline);dihydrobromide
CID 70430219

Frequently Asked Questions

What is the IUPAC name of 4-propylsulfanyl-1,10-phenanthroline-2-carbaldehyde?
The IUPAC name of 4-propylsulfanyl-1,10-phenanthroline-2-carbaldehyde (CID 59497125) is 4-propylsulfanyl-1,10-phenanthroline-2-carbaldehyde.
What is the SMILES notation for 4-propylsulfanyl-1,10-phenanthroline-2-carbaldehyde?
The canonical SMILES for 4-propylsulfanyl-1,10-phenanthroline-2-carbaldehyde is CCCSc1cc(C=O)nc2c1ccc1cccnc12.
What is the InChIKey of 4-propylsulfanyl-1,10-phenanthroline-2-carbaldehyde?
The InChIKey is PBGSOHYXNAMPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-2-8-20-14-9-12(10-19)18-16-13(14)6-5-11-4-3-7-17-15(11)16/h3-7,9-10H,2,8H2,1H3.
What are the key properties of 4-propylsulfanyl-1,10-phenanthroline-2-carbaldehyde?
4-propylsulfanyl-1,10-phenanthroline-2-carbaldehyde has a molecular weight of 282.37 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylsulfanyl-1,10-phenanthroline-2-carbaldehyde is sourced from PubChem (CID 59497125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).