benzo[de]isoquinoline-1,3-dione;pentane-1-thiol

C17H19NO2S — CID 175340648

IUPACbenzo[de]isoquinoline-1,3-dione;pentane-1-thiol
SMILESCCCCCS.O=C1NC(=O)c2cccc3cccc1c23
InChIInChI=1S/C12H7NO2.C5H12S/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11;1-2-3-4-5-6/h1-6H,(H,13,14,15);6H,2-5H2,1H3
InChIKeyLPYHUDXJZMLHOV-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.83
Rot. Bonds3

About benzo[de]isoquinoline-1,3-dione;pentane-1-thiol

benzo[de]isoquinoline-1,3-dione;pentane-1-thiol (PubChem CID 175340648) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is benzo[de]isoquinoline-1,3-dione;pentane-1-thiol.

Molecular Properties

Compound Namebenzo[de]isoquinoline-1,3-dione;pentane-1-thiol
PubChem CID175340648
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Namebenzo[de]isoquinoline-1,3-dione;pentane-1-thiol
SMILESCCCCCS.O=C1NC(=O)c2cccc3cccc1c23
InChIInChI=1S/C12H7NO2.C5H12S/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11;1-2-3-4-5-6/h1-6H,(H,13,14,15);6H,2-5H2,1H3
InChIKeyLPYHUDXJZMLHOV-UHFFFAOYSA-N
XLogP3.83
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 174839176
isoindole-1,3-dione;tetrabutylphosphanium
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6,7-dideuteriobenzo[de]isoquinoline-1,3-dione
CID 10774367
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3-butoxyphenalen-1-one
CID 158409292
isoindole-1,3-dione;pentanamide
CID 174742394
benzo[de]isoquinoline-1,3-dione;1-methyl-4-sulfosulfonylbenzene
CID 68548548
4-acetylbenzo[de]isoquinoline-1,3-dione
CID 66889339
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CID 67700217
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CID 22630477

Frequently Asked Questions

What is the IUPAC name of benzo[de]isoquinoline-1,3-dione;pentane-1-thiol?
The IUPAC name of benzo[de]isoquinoline-1,3-dione;pentane-1-thiol (CID 175340648) is benzo[de]isoquinoline-1,3-dione;pentane-1-thiol.
What is the SMILES notation for benzo[de]isoquinoline-1,3-dione;pentane-1-thiol?
The canonical SMILES for benzo[de]isoquinoline-1,3-dione;pentane-1-thiol is CCCCCS.O=C1NC(=O)c2cccc3cccc1c23.
What is the InChIKey of benzo[de]isoquinoline-1,3-dione;pentane-1-thiol?
The InChIKey is LPYHUDXJZMLHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO2.C5H12S/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11;1-2-3-4-5-6/h1-6H,(H,13,14,15);6H,2-5H2,1H3.
What are the key properties of benzo[de]isoquinoline-1,3-dione;pentane-1-thiol?
benzo[de]isoquinoline-1,3-dione;pentane-1-thiol has a molecular weight of 301.41 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[de]isoquinoline-1,3-dione;pentane-1-thiol is sourced from PubChem (CID 175340648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).