3-(2-sulfanylidenebenzo[cd]indol-1-yl)piperidin-2-one

C16H14N2OS — CID 170669017

IUPAC3-(2-sulfanylidenebenzo[cd]indol-1-yl)piperidin-2-one
SMILESO=C1NCCCC1N1C(=S)c2cccc3cccc1c23
InChIInChI=1S/C16H14N2OS/c19-15-13(8-3-9-17-15)18-12-7-2-5-10-4-1-6-11(14(10)12)16(18)20/h1-2,4-7,13H,3,8-9H2,(H,17,19)
InChIKeyXLISTNQCZGKCBC-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.61
Rot. Bonds1

About 3-(2-sulfanylidenebenzo[cd]indol-1-yl)piperidin-2-one

3-(2-sulfanylidenebenzo[cd]indol-1-yl)piperidin-2-one (PubChem CID 170669017) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-(2-sulfanylidenebenzo[cd]indol-1-yl)piperidin-2-one.

Molecular Properties

Compound Name3-(2-sulfanylidenebenzo[cd]indol-1-yl)piperidin-2-one
PubChem CID170669017
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name3-(2-sulfanylidenebenzo[cd]indol-1-yl)piperidin-2-one
SMILESO=C1NCCCC1N1C(=S)c2cccc3cccc1c23
InChIInChI=1S/C16H14N2OS/c19-15-13(8-3-9-17-15)18-12-7-2-5-10-4-1-6-11(14(10)12)16(18)20/h1-2,4-7,13H,3,8-9H2,(H,17,19)
InChIKeyXLISTNQCZGKCBC-UHFFFAOYSA-N
XLogP2.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(2-sulfanylidenebenzo[cd]indol-1-yl)piperidin-2-one?
The IUPAC name of 3-(2-sulfanylidenebenzo[cd]indol-1-yl)piperidin-2-one (CID 170669017) is 3-(2-sulfanylidenebenzo[cd]indol-1-yl)piperidin-2-one.
What is the SMILES notation for 3-(2-sulfanylidenebenzo[cd]indol-1-yl)piperidin-2-one?
The canonical SMILES for 3-(2-sulfanylidenebenzo[cd]indol-1-yl)piperidin-2-one is O=C1NCCCC1N1C(=S)c2cccc3cccc1c23.
What is the InChIKey of 3-(2-sulfanylidenebenzo[cd]indol-1-yl)piperidin-2-one?
The InChIKey is XLISTNQCZGKCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c19-15-13(8-3-9-17-15)18-12-7-2-5-10-4-1-6-11(14(10)12)16(18)20/h1-2,4-7,13H,3,8-9H2,(H,17,19).
What are the key properties of 3-(2-sulfanylidenebenzo[cd]indol-1-yl)piperidin-2-one?
3-(2-sulfanylidenebenzo[cd]indol-1-yl)piperidin-2-one has a molecular weight of 282.37 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-sulfanylidenebenzo[cd]indol-1-yl)piperidin-2-one is sourced from PubChem (CID 170669017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).