[4-cyano-1-(5-dodecylsulfanylcarbothioylsulfanylpentanoyloxy)butyl] 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate

C42H72N2O4S6 — CID 89351220

IUPAC[4-cyano-1-(5-dodecylsulfanylcarbothioylsulfanylpentanoyloxy)butyl] 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate
SMILESCCCCCCCCCCCCSC(=S)SCCCCC(=O)OC(CCCC#N)OC(=O)CCC(C)(C#N)SC(=S)SCCCCCCCCCCCC
InChIInChI=1S/C42H72N2O4S6/c1-4-6-8-10-12-14-16-18-20-25-33-51-40(49)52-35-27-23-28-37(45)47-39(29-22-24-32-43)48-38(46)30-31-42(3,36-44)54-41(50)53-34-26-21-19-17-15-13-11-9-7-5-2/h39H,4-31,33-35H2,1-3H3
InChIKeyGCYQSMGLGMQNKT-UHFFFAOYSA-N
MW861.45 g/mol
LogP14.67
Rot. Bonds36

About [4-cyano-1-(5-dodecylsulfanylcarbothioylsulfanylpentanoyloxy)butyl] 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate

[4-cyano-1-(5-dodecylsulfanylcarbothioylsulfanylpentanoyloxy)butyl] 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate (PubChem CID 89351220) has the molecular formula C42H72N2O4S6 and a molecular weight of 861.45 g/mol. Its IUPAC name is [4-cyano-1-(5-dodecylsulfanylcarbothioylsulfanylpentanoyloxy)butyl] 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate.

Molecular Properties

Compound Name[4-cyano-1-(5-dodecylsulfanylcarbothioylsulfanylpentanoyloxy)butyl] 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate
PubChem CID89351220
Molecular FormulaC42H72N2O4S6
Molecular Weight861.45 g/mol
Exact Mass860.38
IUPAC Name[4-cyano-1-(5-dodecylsulfanylcarbothioylsulfanylpentanoyloxy)butyl] 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate
SMILESCCCCCCCCCCCCSC(=S)SCCCCC(=O)OC(CCCC#N)OC(=O)CCC(C)(C#N)SC(=S)SCCCCCCCCCCCC
InChIInChI=1S/C42H72N2O4S6/c1-4-6-8-10-12-14-16-18-20-25-33-51-40(49)52-35-27-23-28-37(45)47-39(29-22-24-32-43)48-38(46)30-31-42(3,36-44)54-41(50)53-34-26-21-19-17-15-13-11-9-7-5-2/h39H,4-31,33-35H2,1-3H3
InChIKeyGCYQSMGLGMQNKT-UHFFFAOYSA-N
XLogP14.67
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.45
LogP ≤ 514.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [4-cyano-1-(5-dodecylsulfanylcarbothioylsulfanylpentanoyloxy)butyl] 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate with MolForge

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Related Compounds

4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
CID 158249922
4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid
CID 134500682
sulfanyl 4-cyano-4-tridecanethioylsulfanylpentanoate
CID 175570418
1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
2-[2-[4-(12-sulfanylidenedodecylsulfanylmethylsulfanyl)butoxy]ethyldisulfanyl]ethyl 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate
CID 144501830
(5-bromo-3-hexylthiophen-2-yl)methyl 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate
CID 58338929
2-dodecylsulfanylcarbonylsulfanyl-5-hydroxy-2-methylpentanenitrile
CID 175842406

Frequently Asked Questions

What is the IUPAC name of [4-cyano-1-(5-dodecylsulfanylcarbothioylsulfanylpentanoyloxy)butyl] 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate?
The IUPAC name of [4-cyano-1-(5-dodecylsulfanylcarbothioylsulfanylpentanoyloxy)butyl] 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate (CID 89351220) is [4-cyano-1-(5-dodecylsulfanylcarbothioylsulfanylpentanoyloxy)butyl] 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate.
What is the SMILES notation for [4-cyano-1-(5-dodecylsulfanylcarbothioylsulfanylpentanoyloxy)butyl] 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate?
The canonical SMILES for [4-cyano-1-(5-dodecylsulfanylcarbothioylsulfanylpentanoyloxy)butyl] 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate is CCCCCCCCCCCCSC(=S)SCCCCC(=O)OC(CCCC#N)OC(=O)CCC(C)(C#N)SC(=S)SCCCCCCCCCCCC.
What is the InChIKey of [4-cyano-1-(5-dodecylsulfanylcarbothioylsulfanylpentanoyloxy)butyl] 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate?
The InChIKey is GCYQSMGLGMQNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N2O4S6/c1-4-6-8-10-12-14-16-18-20-25-33-51-40(49)52-35-27-23-28-37(45)47-39(29-22-24-32-43)48-38(46)30-31-42(3,36-44)54-41(50)53-34-26-21-19-17-15-13-11-9-7-5-2/h39H,4-31,33-35H2,1-3H3.
What are the key properties of [4-cyano-1-(5-dodecylsulfanylcarbothioylsulfanylpentanoyloxy)butyl] 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate?
[4-cyano-1-(5-dodecylsulfanylcarbothioylsulfanylpentanoyloxy)butyl] 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate has a molecular weight of 861.45 g/mol, XLogP of 14.67, 36 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-1-(5-dodecylsulfanylcarbothioylsulfanylpentanoyloxy)butyl] 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate is sourced from PubChem (CID 89351220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).