2-(4-tert-butylphenyl)sulfanyl-5-hydroxy-4-phenyliminonaphthalen-1-one

C26H23NO2S — CID 137296820

IUPAC2-(4-tert-butylphenyl)sulfanyl-5-hydroxy-4-phenyliminonaphthalen-1-one
SMILESCC(C)(C)c1ccc(SC2=C/C(=N\c3ccccc3)c3c(O)cccc3C2=O)cc1
InChIInChI=1S/C26H23NO2S/c1-26(2,3)17-12-14-19(15-13-17)30-23-16-21(27-18-8-5-4-6-9-18)24-20(25(23)29)10-7-11-22(24)28/h4-16,28H,1-3H3/b27-21+
InChIKeyCPMUEDLTXFHBQK-SZXQPVLSSA-N
MW413.54 g/mol
LogP6.68
Rot. Bonds3

About 2-(4-tert-butylphenyl)sulfanyl-5-hydroxy-4-phenyliminonaphthalen-1-one

2-(4-tert-butylphenyl)sulfanyl-5-hydroxy-4-phenyliminonaphthalen-1-one (PubChem CID 137296820) has the molecular formula C26H23NO2S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanyl-5-hydroxy-4-phenyliminonaphthalen-1-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanyl-5-hydroxy-4-phenyliminonaphthalen-1-one
PubChem CID137296820
Molecular FormulaC26H23NO2S
Molecular Weight413.54 g/mol
Exact Mass413.14
IUPAC Name2-(4-tert-butylphenyl)sulfanyl-5-hydroxy-4-phenyliminonaphthalen-1-one
SMILESCC(C)(C)c1ccc(SC2=C/C(=N\c3ccccc3)c3c(O)cccc3C2=O)cc1
InChIInChI=1S/C26H23NO2S/c1-26(2,3)17-12-14-19(15-13-17)30-23-16-21(27-18-8-5-4-6-9-18)24-20(25(23)29)10-7-11-22(24)28/h4-16,28H,1-3H3/b27-21+
InChIKeyCPMUEDLTXFHBQK-SZXQPVLSSA-N
XLogP6.68
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.54
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)sulfanyl-5-hydroxynaphthalene-1,4-dione
CID 6481295
4-hydroxy-10-phenyliminoanthracen-9-one
CID 136857426
2-[4-(trifluoromethyl)phenyl]sulfanylnaphthalene-1,4-dione
CID 139943484
2-tert-butyl-8-hydroxynaphthalene-1,4-dione
CID 14866885
1-(4-tert-butylphenoxy)-5-hydroxy-10-(4-methylphenyl)iminoanthracen-9-one
CID 137175953
5-hydroxy-2-propoxynaphthalene-1,4-dione
CID 162848095
1,4-bis[(4-chlorophenyl)sulfanyl]-5-hydroxyanthracene-9,10-dione
CID 70349400
1-[4-(4-tert-butylphenyl)sulfonylphenyl]sulfanyl-4-phenylbenzene
CID 134591470
2,5-ditert-butylnaphthalene-1,4-dione
CID 141075231
2,3-bis(2,2-diphenylhydrazinyl)-5-hydroxynaphthalene-1,4-dione
CID 13213807
2-chloro-5-hydroxynaphthalene-1,4-dione
CID 10353030
2-(4-tert-butylphenyl)-4-phenylbenzene-1,3-diol
CID 22620601

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-5-hydroxy-4-phenyliminonaphthalen-1-one?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-5-hydroxy-4-phenyliminonaphthalen-1-one (CID 137296820) is 2-(4-tert-butylphenyl)sulfanyl-5-hydroxy-4-phenyliminonaphthalen-1-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanyl-5-hydroxy-4-phenyliminonaphthalen-1-one?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanyl-5-hydroxy-4-phenyliminonaphthalen-1-one is CC(C)(C)c1ccc(SC2=C/C(=N\c3ccccc3)c3c(O)cccc3C2=O)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanyl-5-hydroxy-4-phenyliminonaphthalen-1-one?
The InChIKey is CPMUEDLTXFHBQK-SZXQPVLSSA-N. The full InChI is InChI=1S/C26H23NO2S/c1-26(2,3)17-12-14-19(15-13-17)30-23-16-21(27-18-8-5-4-6-9-18)24-20(25(23)29)10-7-11-22(24)28/h4-16,28H,1-3H3/b27-21+.
What are the key properties of 2-(4-tert-butylphenyl)sulfanyl-5-hydroxy-4-phenyliminonaphthalen-1-one?
2-(4-tert-butylphenyl)sulfanyl-5-hydroxy-4-phenyliminonaphthalen-1-one has a molecular weight of 413.54 g/mol, XLogP of 6.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfanyl-5-hydroxy-4-phenyliminonaphthalen-1-one is sourced from PubChem (CID 137296820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).