2-methyl-4-propan-2-ylsulfanyl-1,10-phenanthroline

C16H16N2S — CID 59497127

IUPAC2-methyl-4-propan-2-ylsulfanyl-1,10-phenanthroline
SMILESCc1cc(SC(C)C)c2ccc3cccnc3c2n1
InChIInChI=1S/C16H16N2S/c1-10(2)19-14-9-11(3)18-16-13(14)7-6-12-5-4-8-17-15(12)16/h4-10H,1-3H3
InChIKeyIUCGNYJBHYCMKS-UHFFFAOYSA-N
MW268.38 g/mol
LogP4.59
Rot. Bonds2

About 2-methyl-4-propan-2-ylsulfanyl-1,10-phenanthroline

2-methyl-4-propan-2-ylsulfanyl-1,10-phenanthroline (PubChem CID 59497127) has the molecular formula C16H16N2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-methyl-4-propan-2-ylsulfanyl-1,10-phenanthroline.

Molecular Properties

Compound Name2-methyl-4-propan-2-ylsulfanyl-1,10-phenanthroline
PubChem CID59497127
Molecular FormulaC16H16N2S
Molecular Weight268.38 g/mol
Exact Mass268.10
IUPAC Name2-methyl-4-propan-2-ylsulfanyl-1,10-phenanthroline
SMILESCc1cc(SC(C)C)c2ccc3cccnc3c2n1
InChIInChI=1S/C16H16N2S/c1-10(2)19-14-9-11(3)18-16-13(14)7-6-12-5-4-8-17-15(12)16/h4-10H,1-3H3
InChIKeyIUCGNYJBHYCMKS-UHFFFAOYSA-N
XLogP4.59
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 54.59
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

4-ethyl-2-methyl-1,10-phenanthroline
CID 71021976
(2S,3S)-butane-2,3-diamine;1,10-phenanthroline;platinum(2+)
CID 59769200
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
CID 58385596
CID 58385596
europium;1,10-phenanthroline
CID 20606755
bis(1,10-phenanthroline);ruthenium
CID 15001085
dichloroiron;2-methyl-1,10-phenanthroline
CID 175695507
5-propan-2-ylsulfanylquinolin-8-amine
CID 60886799
4-methyl-2-(4-methyl-2-pyridinyl)pyridine;bis(1,10-phenanthroline);ruthenium
CID 155747317

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-propan-2-ylsulfanyl-1,10-phenanthroline?
The IUPAC name of 2-methyl-4-propan-2-ylsulfanyl-1,10-phenanthroline (CID 59497127) is 2-methyl-4-propan-2-ylsulfanyl-1,10-phenanthroline.
What is the SMILES notation for 2-methyl-4-propan-2-ylsulfanyl-1,10-phenanthroline?
The canonical SMILES for 2-methyl-4-propan-2-ylsulfanyl-1,10-phenanthroline is Cc1cc(SC(C)C)c2ccc3cccnc3c2n1.
What is the InChIKey of 2-methyl-4-propan-2-ylsulfanyl-1,10-phenanthroline?
The InChIKey is IUCGNYJBHYCMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S/c1-10(2)19-14-9-11(3)18-16-13(14)7-6-12-5-4-8-17-15(12)16/h4-10H,1-3H3.
What are the key properties of 2-methyl-4-propan-2-ylsulfanyl-1,10-phenanthroline?
2-methyl-4-propan-2-ylsulfanyl-1,10-phenanthroline has a molecular weight of 268.38 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-propan-2-ylsulfanyl-1,10-phenanthroline is sourced from PubChem (CID 59497127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).