2-(2-ethylhexyl)-6-sulfanylbenzo[de]isoquinoline-1,3-dione

C20H23NO2S — CID 126632900

IUPAC2-(2-ethylhexyl)-6-sulfanylbenzo[de]isoquinoline-1,3-dione
SMILESCCCCC(CC)CN1C(=O)c2cccc3c(S)ccc(c23)C1=O
InChIInChI=1S/C20H23NO2S/c1-3-5-7-13(4-2)12-21-19(22)15-9-6-8-14-17(24)11-10-16(18(14)15)20(21)23/h6,8-11,13,24H,3-5,7,12H2,1-2H3
InChIKeyKNLBQIKBKTYBGL-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.94
Rot. Bonds6

About 2-(2-ethylhexyl)-6-sulfanylbenzo[de]isoquinoline-1,3-dione

2-(2-ethylhexyl)-6-sulfanylbenzo[de]isoquinoline-1,3-dione (PubChem CID 126632900) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is 2-(2-ethylhexyl)-6-sulfanylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2-ethylhexyl)-6-sulfanylbenzo[de]isoquinoline-1,3-dione
PubChem CID126632900
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name2-(2-ethylhexyl)-6-sulfanylbenzo[de]isoquinoline-1,3-dione
SMILESCCCCC(CC)CN1C(=O)c2cccc3c(S)ccc(c23)C1=O
InChIInChI=1S/C20H23NO2S/c1-3-5-7-13(4-2)12-21-19(22)15-9-6-8-14-17(24)11-10-16(18(14)15)20(21)23/h6,8-11,13,24H,3-5,7,12H2,1-2H3
InChIKeyKNLBQIKBKTYBGL-UHFFFAOYSA-N
XLogP4.94
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 16717830
7,22-bis(2-ethylhexyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 58212311
2-(2-ethylhexyl)-6-(2-ethylhexylamino)benzo[de]isoquinoline-1,3-dione
CID 54531572
2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione
CID 157287985
6-cyclohexyloxy-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione
CID 137492160
6-(2-ethylhexyl)-13-[3-[13-(2-ethylhexyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 132938430
6-(3-dipropylphosphanylpropoxy)-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione
CID 166983302
7,18-bis(2-ethylhexyl)-11,22-diphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 122395305
6-(2-ethylhexyl)-13-(2-methylbutyl)-7,14-bis(sulfanylidene)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,12-dione;6-(2-ethylhexyl)-13-(2-methylbutyl)-14-sulfanylidene-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12-trione
CID 123611859
5-(2-ethylhexyl)furo[3,4-c]pyrrole-4,6-dione
CID 102293952
9,16-bis(2-ethylhexyl)-4-[2,3,4,5,6-pentakis[9,16-bis(2-ethylhexyl)-8,10,15,17-tetraoxo-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaen-4-yl]phenyl]-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaene-8,10,15,17-tetrone
CID 177498098
11,14,22,26-tetrachloro-7,18-bis(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
CID 59194256

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexyl)-6-sulfanylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(2-ethylhexyl)-6-sulfanylbenzo[de]isoquinoline-1,3-dione (CID 126632900) is 2-(2-ethylhexyl)-6-sulfanylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2-ethylhexyl)-6-sulfanylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(2-ethylhexyl)-6-sulfanylbenzo[de]isoquinoline-1,3-dione is CCCCC(CC)CN1C(=O)c2cccc3c(S)ccc(c23)C1=O.
What is the InChIKey of 2-(2-ethylhexyl)-6-sulfanylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is KNLBQIKBKTYBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-3-5-7-13(4-2)12-21-19(22)15-9-6-8-14-17(24)11-10-16(18(14)15)20(21)23/h6,8-11,13,24H,3-5,7,12H2,1-2H3.
What are the key properties of 2-(2-ethylhexyl)-6-sulfanylbenzo[de]isoquinoline-1,3-dione?
2-(2-ethylhexyl)-6-sulfanylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 341.48 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexyl)-6-sulfanylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 126632900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).