2-methyl-6-propylsulfanylbenzo[de]isoquinoline-1,3-dione

C16H15NO2S — CID 118968497

IUPAC2-methyl-6-propylsulfanylbenzo[de]isoquinoline-1,3-dione
SMILESCCCSc1ccc2c3c(cccc13)C(=O)N(C)C2=O
InChIInChI=1S/C16H15NO2S/c1-3-9-20-13-8-7-12-14-10(13)5-4-6-11(14)15(18)17(2)16(12)19/h4-8H,3,9H2,1-2H3
InChIKeyLWTWPWNNOJTDQI-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.57
Rot. Bonds3

About 2-methyl-6-propylsulfanylbenzo[de]isoquinoline-1,3-dione

2-methyl-6-propylsulfanylbenzo[de]isoquinoline-1,3-dione (PubChem CID 118968497) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-methyl-6-propylsulfanylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-methyl-6-propylsulfanylbenzo[de]isoquinoline-1,3-dione
PubChem CID118968497
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name2-methyl-6-propylsulfanylbenzo[de]isoquinoline-1,3-dione
SMILESCCCSc1ccc2c3c(cccc13)C(=O)N(C)C2=O
InChIInChI=1S/C16H15NO2S/c1-3-9-20-13-8-7-12-14-10(13)5-4-6-11(14)15(18)17(2)16(12)19/h4-8H,3,9H2,1-2H3
InChIKeyLWTWPWNNOJTDQI-UHFFFAOYSA-N
XLogP3.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxo-6-propylsulfanylbenzo[de]isoquinolin-2-yl) methanesulfonate
CID 118968509
6-(butylamino)-2-methylbenzo[de]isoquinoline-1,3-dione
CID 89468093
(6-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 89182059
16-methyl-5-(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 58151073
3-propylsulfanylacenaphthylene-1,2-dione
CID 151685364
6-(2-methoxyethyl)-2-methylbenzo[de]isoquinoline-1,3-dione
CID 143238258
[6-[2-(2-ethoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 89182064
8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;butane-1-thiol;8-butylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 159731943
6-ethylsulfanyl-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide
CID 171352515
6-[bis(2-hydroxyethyl)amino]-2-methylbenzo[de]isoquinoline-1,3-dione
CID 4891328
8-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 3102891
(2-oxo-2-propylsulfanylethyl) 8-oxo-3-propylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate
CID 46182947

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-propylsulfanylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-methyl-6-propylsulfanylbenzo[de]isoquinoline-1,3-dione (CID 118968497) is 2-methyl-6-propylsulfanylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-methyl-6-propylsulfanylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-methyl-6-propylsulfanylbenzo[de]isoquinoline-1,3-dione is CCCSc1ccc2c3c(cccc13)C(=O)N(C)C2=O.
What is the InChIKey of 2-methyl-6-propylsulfanylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is LWTWPWNNOJTDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-3-9-20-13-8-7-12-14-10(13)5-4-6-11(14)15(18)17(2)16(12)19/h4-8H,3,9H2,1-2H3.
What are the key properties of 2-methyl-6-propylsulfanylbenzo[de]isoquinoline-1,3-dione?
2-methyl-6-propylsulfanylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 285.37 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-propylsulfanylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 118968497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).