10-(pyrrolidine-1-carbothioyldisulfanyl)decylsulfanyl pyrrolidine-1-carbodithioate

C20H36N2S6 — CID 54460594

IUPAC10-(pyrrolidine-1-carbothioyldisulfanyl)decylsulfanyl pyrrolidine-1-carbodithioate
SMILESS=C(SSCCCCCCCCCCSSC(=S)N1CCCC1)N1CCCC1
InChIInChI=1S/C20H36N2S6/c23-19(21-13-7-8-14-21)27-25-17-11-5-3-1-2-4-6-12-18-26-28-20(24)22-15-9-10-16-22/h1-18H2
InChIKeyXBIKTEAJJVZZRG-UHFFFAOYSA-N
MW496.92 g/mol
LogP7.63
Rot. Bonds13

About 10-(pyrrolidine-1-carbothioyldisulfanyl)decylsulfanyl pyrrolidine-1-carbodithioate

10-(pyrrolidine-1-carbothioyldisulfanyl)decylsulfanyl pyrrolidine-1-carbodithioate (PubChem CID 54460594) has the molecular formula C20H36N2S6 and a molecular weight of 496.92 g/mol. Its IUPAC name is 10-(pyrrolidine-1-carbothioyldisulfanyl)decylsulfanyl pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name10-(pyrrolidine-1-carbothioyldisulfanyl)decylsulfanyl pyrrolidine-1-carbodithioate
PubChem CID54460594
Molecular FormulaC20H36N2S6
Molecular Weight496.92 g/mol
Exact Mass496.12
IUPAC Name10-(pyrrolidine-1-carbothioyldisulfanyl)decylsulfanyl pyrrolidine-1-carbodithioate
SMILESS=C(SSCCCCCCCCCCSSC(=S)N1CCCC1)N1CCCC1
InChIInChI=1S/C20H36N2S6/c23-19(21-13-7-8-14-21)27-25-17-11-5-3-1-2-4-6-12-18-26-28-20(24)22-15-9-10-16-22/h1-18H2
InChIKeyXBIKTEAJJVZZRG-UHFFFAOYSA-N
XLogP7.63
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.92
LogP ≤ 57.63
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(pyrrolidine-1-carbothioyldisulfanyl)decylsulfanyl pyrrolidine-1-carbodithioate?
The IUPAC name of 10-(pyrrolidine-1-carbothioyldisulfanyl)decylsulfanyl pyrrolidine-1-carbodithioate (CID 54460594) is 10-(pyrrolidine-1-carbothioyldisulfanyl)decylsulfanyl pyrrolidine-1-carbodithioate.
What is the SMILES notation for 10-(pyrrolidine-1-carbothioyldisulfanyl)decylsulfanyl pyrrolidine-1-carbodithioate?
The canonical SMILES for 10-(pyrrolidine-1-carbothioyldisulfanyl)decylsulfanyl pyrrolidine-1-carbodithioate is S=C(SSCCCCCCCCCCSSC(=S)N1CCCC1)N1CCCC1.
What is the InChIKey of 10-(pyrrolidine-1-carbothioyldisulfanyl)decylsulfanyl pyrrolidine-1-carbodithioate?
The InChIKey is XBIKTEAJJVZZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2S6/c23-19(21-13-7-8-14-21)27-25-17-11-5-3-1-2-4-6-12-18-26-28-20(24)22-15-9-10-16-22/h1-18H2.
What are the key properties of 10-(pyrrolidine-1-carbothioyldisulfanyl)decylsulfanyl pyrrolidine-1-carbodithioate?
10-(pyrrolidine-1-carbothioyldisulfanyl)decylsulfanyl pyrrolidine-1-carbodithioate has a molecular weight of 496.92 g/mol, XLogP of 7.63, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(pyrrolidine-1-carbothioyldisulfanyl)decylsulfanyl pyrrolidine-1-carbodithioate is sourced from PubChem (CID 54460594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).