[(E)-4-(azepane-1-carbothioyldisulfanyl)but-2-enyl]sulfanyl azepane-1-carbodithioate

C18H30N2S6 — CID 87611237

IUPAC[(E)-4-(azepane-1-carbothioyldisulfanyl)but-2-enyl]sulfanyl azepane-1-carbodithioate
SMILESS=C(SSC/C=C/CSSC(=S)N1CCCCCC1)N1CCCCCC1
InChIInChI=1S/C18H30N2S6/c21-17(19-11-5-1-2-6-12-19)25-23-15-9-10-16-24-26-18(22)20-13-7-3-4-8-14-20/h9-10H,1-8,11-16H2/b10-9+
InChIKeyZZQFCEOCTKBVBH-MDZDMXLPSA-N
MW466.85 g/mol
LogP6.63
Rot. Bonds6

About [(E)-4-(azepane-1-carbothioyldisulfanyl)but-2-enyl]sulfanyl azepane-1-carbodithioate

[(E)-4-(azepane-1-carbothioyldisulfanyl)but-2-enyl]sulfanyl azepane-1-carbodithioate (PubChem CID 87611237) has the molecular formula C18H30N2S6 and a molecular weight of 466.85 g/mol. Its IUPAC name is [(E)-4-(azepane-1-carbothioyldisulfanyl)but-2-enyl]sulfanyl azepane-1-carbodithioate.

Molecular Properties

Compound Name[(E)-4-(azepane-1-carbothioyldisulfanyl)but-2-enyl]sulfanyl azepane-1-carbodithioate
PubChem CID87611237
Molecular FormulaC18H30N2S6
Molecular Weight466.85 g/mol
Exact Mass466.07
IUPAC Name[(E)-4-(azepane-1-carbothioyldisulfanyl)but-2-enyl]sulfanyl azepane-1-carbodithioate
SMILESS=C(SSC/C=C/CSSC(=S)N1CCCCCC1)N1CCCCCC1
InChIInChI=1S/C18H30N2S6/c21-17(19-11-5-1-2-6-12-19)25-23-15-9-10-16-24-26-18(22)20-13-7-3-4-8-14-20/h9-10H,1-8,11-16H2/b10-9+
InChIKeyZZQFCEOCTKBVBH-MDZDMXLPSA-N
XLogP6.63
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.85
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethylsulfanyl pyrrolidine-1-carbodithioate
CID 122384090
10-(pyrrolidine-1-carbothioyldisulfanyl)decylsulfanyl pyrrolidine-1-carbodithioate
CID 54460594
carbamothioylsulfanyl pyrrolidine-1-carbodithioate
CID 10376943
tert-butylsulfanyl piperidine-1-carbodithioate
CID 581801
CID 140773790
CID 140773790
[3,5-bis(piperidine-1-carbothioyldisulfanyl)phenyl]sulfanyl piperidine-1-carbodithioate
CID 54513679
[(2E,4E)-hexa-2,4-dienyl] pyrrolidine-1-carbodithioate
CID 13095313
ethyl pyrrolidine-1-carbodithioate
CID 14287987
cyanomethyl piperidine-1-carbodithioate
CID 14788666
(2-piperidin-1-yl-2-sulfanylideneethanethioyl) 2-piperidin-1-yl-2-sulfanylideneethanedithioate
CID 54534982
2,3-dihydroxypropyl azepane-1-carbodithioate
CID 134066368
[iodo(pyrrolidine-1-carbothioylsulfanyl)bismuthanyl] pyrrolidine-1-carbodithioate
CID 6329119

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(azepane-1-carbothioyldisulfanyl)but-2-enyl]sulfanyl azepane-1-carbodithioate?
The IUPAC name of [(E)-4-(azepane-1-carbothioyldisulfanyl)but-2-enyl]sulfanyl azepane-1-carbodithioate (CID 87611237) is [(E)-4-(azepane-1-carbothioyldisulfanyl)but-2-enyl]sulfanyl azepane-1-carbodithioate.
What is the SMILES notation for [(E)-4-(azepane-1-carbothioyldisulfanyl)but-2-enyl]sulfanyl azepane-1-carbodithioate?
The canonical SMILES for [(E)-4-(azepane-1-carbothioyldisulfanyl)but-2-enyl]sulfanyl azepane-1-carbodithioate is S=C(SSC/C=C/CSSC(=S)N1CCCCCC1)N1CCCCCC1.
What is the InChIKey of [(E)-4-(azepane-1-carbothioyldisulfanyl)but-2-enyl]sulfanyl azepane-1-carbodithioate?
The InChIKey is ZZQFCEOCTKBVBH-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H30N2S6/c21-17(19-11-5-1-2-6-12-19)25-23-15-9-10-16-24-26-18(22)20-13-7-3-4-8-14-20/h9-10H,1-8,11-16H2/b10-9+.
What are the key properties of [(E)-4-(azepane-1-carbothioyldisulfanyl)but-2-enyl]sulfanyl azepane-1-carbodithioate?
[(E)-4-(azepane-1-carbothioyldisulfanyl)but-2-enyl]sulfanyl azepane-1-carbodithioate has a molecular weight of 466.85 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(azepane-1-carbothioyldisulfanyl)but-2-enyl]sulfanyl azepane-1-carbodithioate is sourced from PubChem (CID 87611237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).