[(2E,4E)-hexa-2,4-dienyl] pyrrolidine-1-carbodithioate

C11H17NS2 — CID 13095313

IUPAC[(2E,4E)-hexa-2,4-dienyl] pyrrolidine-1-carbodithioate
SMILESC/C=C/C=C/CSC(=S)N1CCCC1
InChIInChI=1S/C11H17NS2/c1-2-3-4-7-10-14-11(13)12-8-5-6-9-12/h2-4,7H,5-6,8-10H2,1H3/b3-2+,7-4+
InChIKeyQNQGCGLBHNQUKY-AOGGBPEJSA-N
MW227.40 g/mol
LogP3.23
Rot. Bonds3

About [(2E,4E)-hexa-2,4-dienyl] pyrrolidine-1-carbodithioate

[(2E,4E)-hexa-2,4-dienyl] pyrrolidine-1-carbodithioate (PubChem CID 13095313) has the molecular formula C11H17NS2 and a molecular weight of 227.40 g/mol. Its IUPAC name is [(2E,4E)-hexa-2,4-dienyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[(2E,4E)-hexa-2,4-dienyl] pyrrolidine-1-carbodithioate
PubChem CID13095313
Molecular FormulaC11H17NS2
Molecular Weight227.40 g/mol
Exact Mass227.08
IUPAC Name[(2E,4E)-hexa-2,4-dienyl] pyrrolidine-1-carbodithioate
SMILESC/C=C/C=C/CSC(=S)N1CCCC1
InChIInChI=1S/C11H17NS2/c1-2-3-4-7-10-14-11(13)12-8-5-6-9-12/h2-4,7H,5-6,8-10H2,1H3/b3-2+,7-4+
InChIKeyQNQGCGLBHNQUKY-AOGGBPEJSA-N
XLogP3.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.40
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl pyrrolidine-1-carbodithioate
CID 14287987
[(E)-4-(azepane-1-carbothioyldisulfanyl)but-2-enyl]sulfanyl azepane-1-carbodithioate
CID 87611237
2,3-dihydroxypropyl azepane-1-carbodithioate
CID 134066368
cyanomethyl piperidine-1-carbodithioate
CID 14788666
(2-hydrazinyl-2-oxoethyl) pyrrolidine-1-carbodithioate
CID 853106
tert-butylsulfanyl piperidine-1-carbodithioate
CID 581801
carbamothioylsulfanyl pyrrolidine-1-carbodithioate
CID 10376943
tert-butyl 2-(azepane-1-carbothioylsulfanyl)acetate
CID 71677639
CID 140773790
CID 140773790
ethyl 3-(piperidine-1-carbothioylsulfanyl)propanoate
CID 15906003
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 78767264
(5-methyl-1,3,4-oxadiazol-2-yl)methyl pyrrolidine-1-carbodithioate
CID 78765791

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-hexa-2,4-dienyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [(2E,4E)-hexa-2,4-dienyl] pyrrolidine-1-carbodithioate (CID 13095313) is [(2E,4E)-hexa-2,4-dienyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [(2E,4E)-hexa-2,4-dienyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [(2E,4E)-hexa-2,4-dienyl] pyrrolidine-1-carbodithioate is C/C=C/C=C/CSC(=S)N1CCCC1.
What is the InChIKey of [(2E,4E)-hexa-2,4-dienyl] pyrrolidine-1-carbodithioate?
The InChIKey is QNQGCGLBHNQUKY-AOGGBPEJSA-N. The full InChI is InChI=1S/C11H17NS2/c1-2-3-4-7-10-14-11(13)12-8-5-6-9-12/h2-4,7H,5-6,8-10H2,1H3/b3-2+,7-4+.
What are the key properties of [(2E,4E)-hexa-2,4-dienyl] pyrrolidine-1-carbodithioate?
[(2E,4E)-hexa-2,4-dienyl] pyrrolidine-1-carbodithioate has a molecular weight of 227.40 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-hexa-2,4-dienyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 13095313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).