2-[2-[4-(12-sulfanylidenedodecylsulfanylmethylsulfanyl)butoxy]ethyldisulfanyl]ethyl 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate

C40H73NO3S8 — CID 144501830

IUPAC2-[2-[4-(12-sulfanylidenedodecylsulfanylmethylsulfanyl)butoxy]ethyldisulfanyl]ethyl 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate
SMILESCCCCCCCCCCCCSC(=S)SC(C)(C#N)CCC(=O)OCCSSCCOCCCCSCSCCCCCCCCCCCC=S
InChIInChI=1S/C40H73NO3S8/c1-3-4-5-6-7-8-13-16-19-23-33-49-39(46)52-40(2,36-41)26-25-38(42)44-29-35-51-50-34-28-43-27-20-24-32-48-37-47-31-22-18-15-12-10-9-11-14-17-21-30-45/h30H,3-29,31-35,37H2,1-2H3
InChIKeyJQAVZVWXXLQFIZ-UHFFFAOYSA-N
MW872.56 g/mol
LogP14.77
Rot. Bonds41

About 2-[2-[4-(12-sulfanylidenedodecylsulfanylmethylsulfanyl)butoxy]ethyldisulfanyl]ethyl 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate

2-[2-[4-(12-sulfanylidenedodecylsulfanylmethylsulfanyl)butoxy]ethyldisulfanyl]ethyl 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate (PubChem CID 144501830) has the molecular formula C40H73NO3S8 and a molecular weight of 872.56 g/mol. Its IUPAC name is 2-[2-[4-(12-sulfanylidenedodecylsulfanylmethylsulfanyl)butoxy]ethyldisulfanyl]ethyl 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate.

Molecular Properties

Compound Name2-[2-[4-(12-sulfanylidenedodecylsulfanylmethylsulfanyl)butoxy]ethyldisulfanyl]ethyl 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate
PubChem CID144501830
Molecular FormulaC40H73NO3S8
Molecular Weight872.56 g/mol
Exact Mass871.34
IUPAC Name2-[2-[4-(12-sulfanylidenedodecylsulfanylmethylsulfanyl)butoxy]ethyldisulfanyl]ethyl 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate
SMILESCCCCCCCCCCCCSC(=S)SC(C)(C#N)CCC(=O)OCCSSCCOCCCCSCSCCCCCCCCCCCC=S
InChIInChI=1S/C40H73NO3S8/c1-3-4-5-6-7-8-13-16-19-23-33-49-39(46)52-40(2,36-41)26-25-38(42)44-29-35-51-50-34-28-43-27-20-24-32-48-37-47-31-22-18-15-12-10-9-11-14-17-21-30-45/h30H,3-29,31-35,37H2,1-2H3
InChIKeyJQAVZVWXXLQFIZ-UHFFFAOYSA-N
XLogP14.77
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.56
LogP ≤ 514.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
CID 158249922
4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid
CID 134500682
N-(2-aminoethyl)-4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanamide
CID 172516712
[4-cyano-1-(5-dodecylsulfanylcarbothioylsulfanylpentanoyloxy)butyl] 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate
CID 89351220
2-(octyldisulfanyl)ethyl 4,4-dimethylpentanoate
CID 164784476
(5-bromo-3-hexylthiophen-2-yl)methyl 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate
CID 58338929
[2-[5-(2-bromopropan-2-yl)-3-hexylthiophen-2-yl]-2-methylpropyl] 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate
CID 89128101
sulfanyl 4-cyano-4-tridecanethioylsulfanylpentanoate
CID 175570418
but-3-enyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 98239886
4-dodecylsulfanylcarbothioylsulfanylbutyl propanoate
CID 141375827
4-cyano-4-dodecylsulfanylcarbothioylsulfanyl-N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]pentanamide
CID 166529774
propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 121242326

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(12-sulfanylidenedodecylsulfanylmethylsulfanyl)butoxy]ethyldisulfanyl]ethyl 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate?
The IUPAC name of 2-[2-[4-(12-sulfanylidenedodecylsulfanylmethylsulfanyl)butoxy]ethyldisulfanyl]ethyl 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate (CID 144501830) is 2-[2-[4-(12-sulfanylidenedodecylsulfanylmethylsulfanyl)butoxy]ethyldisulfanyl]ethyl 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate.
What is the SMILES notation for 2-[2-[4-(12-sulfanylidenedodecylsulfanylmethylsulfanyl)butoxy]ethyldisulfanyl]ethyl 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate?
The canonical SMILES for 2-[2-[4-(12-sulfanylidenedodecylsulfanylmethylsulfanyl)butoxy]ethyldisulfanyl]ethyl 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate is CCCCCCCCCCCCSC(=S)SC(C)(C#N)CCC(=O)OCCSSCCOCCCCSCSCCCCCCCCCCCC=S.
What is the InChIKey of 2-[2-[4-(12-sulfanylidenedodecylsulfanylmethylsulfanyl)butoxy]ethyldisulfanyl]ethyl 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate?
The InChIKey is JQAVZVWXXLQFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H73NO3S8/c1-3-4-5-6-7-8-13-16-19-23-33-49-39(46)52-40(2,36-41)26-25-38(42)44-29-35-51-50-34-28-43-27-20-24-32-48-37-47-31-22-18-15-12-10-9-11-14-17-21-30-45/h30H,3-29,31-35,37H2,1-2H3.
What are the key properties of 2-[2-[4-(12-sulfanylidenedodecylsulfanylmethylsulfanyl)butoxy]ethyldisulfanyl]ethyl 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate?
2-[2-[4-(12-sulfanylidenedodecylsulfanylmethylsulfanyl)butoxy]ethyldisulfanyl]ethyl 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate has a molecular weight of 872.56 g/mol, XLogP of 14.77, 41 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(12-sulfanylidenedodecylsulfanylmethylsulfanyl)butoxy]ethyldisulfanyl]ethyl 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate is sourced from PubChem (CID 144501830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).