2-(3-oxo-1H-isoindol-2-yl)ethyl azepane-1-carbodithioate

C17H22N2OS2 — CID 754254

IUPAC2-(3-oxo-1H-isoindol-2-yl)ethyl azepane-1-carbodithioate
SMILESO=C1c2ccccc2CN1CCSC(=S)N1CCCCCC1
InChIInChI=1S/C17H22N2OS2/c20-16-15-8-4-3-7-14(15)13-19(16)11-12-22-17(21)18-9-5-1-2-6-10-18/h3-4,7-8H,1-2,5-6,9-13H2
InChIKeyWEHDTZJWYLEHTE-UHFFFAOYSA-N
MW334.51 g/mol
LogP3.54
Rot. Bonds3

About 2-(3-oxo-1H-isoindol-2-yl)ethyl azepane-1-carbodithioate

2-(3-oxo-1H-isoindol-2-yl)ethyl azepane-1-carbodithioate (PubChem CID 754254) has the molecular formula C17H22N2OS2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 2-(3-oxo-1H-isoindol-2-yl)ethyl azepane-1-carbodithioate.

Molecular Properties

Compound Name2-(3-oxo-1H-isoindol-2-yl)ethyl azepane-1-carbodithioate
PubChem CID754254
Molecular FormulaC17H22N2OS2
Molecular Weight334.51 g/mol
Exact Mass334.12
IUPAC Name2-(3-oxo-1H-isoindol-2-yl)ethyl azepane-1-carbodithioate
SMILESO=C1c2ccccc2CN1CCSC(=S)N1CCCCCC1
InChIInChI=1S/C17H22N2OS2/c20-16-15-8-4-3-7-14(15)13-19(16)11-12-22-17(21)18-9-5-1-2-6-10-18/h3-4,7-8H,1-2,5-6,9-13H2
InChIKeyWEHDTZJWYLEHTE-UHFFFAOYSA-N
XLogP3.54
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1H-isoindol-2-yl)ethyl azepane-1-carbodithioate?
The IUPAC name of 2-(3-oxo-1H-isoindol-2-yl)ethyl azepane-1-carbodithioate (CID 754254) is 2-(3-oxo-1H-isoindol-2-yl)ethyl azepane-1-carbodithioate.
What is the SMILES notation for 2-(3-oxo-1H-isoindol-2-yl)ethyl azepane-1-carbodithioate?
The canonical SMILES for 2-(3-oxo-1H-isoindol-2-yl)ethyl azepane-1-carbodithioate is O=C1c2ccccc2CN1CCSC(=S)N1CCCCCC1.
What is the InChIKey of 2-(3-oxo-1H-isoindol-2-yl)ethyl azepane-1-carbodithioate?
The InChIKey is WEHDTZJWYLEHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS2/c20-16-15-8-4-3-7-14(15)13-19(16)11-12-22-17(21)18-9-5-1-2-6-10-18/h3-4,7-8H,1-2,5-6,9-13H2.
What are the key properties of 2-(3-oxo-1H-isoindol-2-yl)ethyl azepane-1-carbodithioate?
2-(3-oxo-1H-isoindol-2-yl)ethyl azepane-1-carbodithioate has a molecular weight of 334.51 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1H-isoindol-2-yl)ethyl azepane-1-carbodithioate is sourced from PubChem (CID 754254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).