[2-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] piperidine-1-carbodithioate

C24H27NOS2 — CID 132605171

IUPAC[2-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] piperidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCCC1)c1cc2ccc1CCc1ccc(cc1)CC2
InChIInChI=1S/C24H27NOS2/c26-23(17-28-24(27)25-14-2-1-3-15-25)22-16-20-9-8-18-4-6-19(7-5-18)10-12-21(22)13-11-20/h4-7,11,13,16H,1-3,8-10,12,14-15,17H2
InChIKeyBJACHBCKXKVFFR-UHFFFAOYSA-N
MW409.62 g/mol
LogP5.26
Rot. Bonds3

About [2-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] piperidine-1-carbodithioate

[2-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] piperidine-1-carbodithioate (PubChem CID 132605171) has the molecular formula C24H27NOS2 and a molecular weight of 409.62 g/mol. Its IUPAC name is [2-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] piperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] piperidine-1-carbodithioate
PubChem CID132605171
Molecular FormulaC24H27NOS2
Molecular Weight409.62 g/mol
Exact Mass409.15
IUPAC Name[2-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] piperidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCCC1)c1cc2ccc1CCc1ccc(cc1)CC2
InChIInChI=1S/C24H27NOS2/c26-23(17-28-24(27)25-14-2-1-3-15-25)22-16-20-9-8-18-4-6-19(7-5-18)10-12-21(22)13-11-20/h4-7,11,13,16H,1-3,8-10,12,14-15,17H2
InChIKeyBJACHBCKXKVFFR-UHFFFAOYSA-N
XLogP5.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.62
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] piperidine-1-carbodithioate with MolForge

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] azepane-1-carbodithioate
CID 134066166
[2-(2-hydroxyphenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 44726089
[2-(2-hydroxy-3,5-diiodophenyl)-2-oxoethyl] piperidine-1-carbodithioate
CID 11763328
tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dicarboxylic acid
CID 4072199
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 44670239
[2-oxo-2-(N-phenylanilino)ethyl] piperidine-1-carbodithioate
CID 56735144
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] pyrrolidine-1-carbodithioate
CID 8950878
(2-hydrazinyl-2-oxoethyl) pyrrolidine-1-carbodithioate
CID 853106
phenyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 87047568
[2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607505
(2-chlorophenyl)methyl piperidine-1-carbodithioate
CID 12003838
[2-[benzyl(methyl)amino]-2-oxoethyl] piperidine-1-carbodithioate
CID 87047534

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] piperidine-1-carbodithioate?
The IUPAC name of [2-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] piperidine-1-carbodithioate (CID 132605171) is [2-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] piperidine-1-carbodithioate.
What is the SMILES notation for [2-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] piperidine-1-carbodithioate?
The canonical SMILES for [2-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] piperidine-1-carbodithioate is O=C(CSC(=S)N1CCCCC1)c1cc2ccc1CCc1ccc(cc1)CC2.
What is the InChIKey of [2-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] piperidine-1-carbodithioate?
The InChIKey is BJACHBCKXKVFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NOS2/c26-23(17-28-24(27)25-14-2-1-3-15-25)22-16-20-9-8-18-4-6-19(7-5-18)10-12-21(22)13-11-20/h4-7,11,13,16H,1-3,8-10,12,14-15,17H2.
What are the key properties of [2-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] piperidine-1-carbodithioate?
[2-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] piperidine-1-carbodithioate has a molecular weight of 409.62 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] piperidine-1-carbodithioate is sourced from PubChem (CID 132605171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).