6-ethylsulfanyl-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione

C16H15NO2S2 — CID 44577568

IUPAC6-ethylsulfanyl-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione
SMILESCCSc1ccc2c3c(cccc13)C(=O)N(CCS)C2=O
InChIInChI=1S/C16H15NO2S2/c1-2-21-13-7-6-12-14-10(13)4-3-5-11(14)15(18)17(8-9-20)16(12)19/h3-7,20H,2,8-9H2,1H3
InChIKeyZHGFCLLSWDHCTP-UHFFFAOYSA-N
MW317.44 g/mol
LogP3.48
Rot. Bonds4

About 6-ethylsulfanyl-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione

6-ethylsulfanyl-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 44577568) has the molecular formula C16H15NO2S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 6-ethylsulfanyl-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-ethylsulfanyl-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione
PubChem CID44577568
Molecular FormulaC16H15NO2S2
Molecular Weight317.44 g/mol
Exact Mass317.05
IUPAC Name6-ethylsulfanyl-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione
SMILESCCSc1ccc2c3c(cccc13)C(=O)N(CCS)C2=O
InChIInChI=1S/C16H15NO2S2/c1-2-21-13-7-6-12-14-10(13)4-3-5-11(14)15(18)17(8-9-20)16(12)19/h3-7,20H,2,8-9H2,1H3
InChIKeyZHGFCLLSWDHCTP-UHFFFAOYSA-N
XLogP3.48
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfanyl-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-ethylsulfanyl-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione (CID 44577568) is 6-ethylsulfanyl-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-ethylsulfanyl-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-ethylsulfanyl-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione is CCSc1ccc2c3c(cccc13)C(=O)N(CCS)C2=O.
What is the InChIKey of 6-ethylsulfanyl-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is ZHGFCLLSWDHCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S2/c1-2-21-13-7-6-12-14-10(13)4-3-5-11(14)15(18)17(8-9-20)16(12)19/h3-7,20H,2,8-9H2,1H3.
What are the key properties of 6-ethylsulfanyl-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione?
6-ethylsulfanyl-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 317.44 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanyl-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 44577568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).