4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid

C25H45NO2S3 — CID 134500682

IUPAC4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid
SMILESCCCCCCCCCCCCCCCCCCSC(=S)SC(C)(C#N)CCC(=O)O
InChIInChI=1S/C25H45NO2S3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-30-24(29)31-25(2,22-26)20-19-23(27)28/h3-21H2,1-2H3,(H,27,28)
InChIKeyGAJHEBNHTKUMBH-UHFFFAOYSA-N
MW487.84 g/mol
LogP9.15
Rot. Bonds21

About 4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid

4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid (PubChem CID 134500682) has the molecular formula C25H45NO2S3 and a molecular weight of 487.84 g/mol. Its IUPAC name is 4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid.

Molecular Properties

Compound Name4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid
PubChem CID134500682
Molecular FormulaC25H45NO2S3
Molecular Weight487.84 g/mol
Exact Mass487.26
IUPAC Name4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid
SMILESCCCCCCCCCCCCCCCCCCSC(=S)SC(C)(C#N)CCC(=O)O
InChIInChI=1S/C25H45NO2S3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-30-24(29)31-25(2,22-26)20-19-23(27)28/h3-21H2,1-2H3,(H,27,28)
InChIKeyGAJHEBNHTKUMBH-UHFFFAOYSA-N
XLogP9.15
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.84
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
CID 158249922
4-butylsulfanylcarbonylsulfanyl-4-cyanopentanoic acid
CID 141377710
N-(2-aminoethyl)-4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanamide
CID 172516712
[4-cyano-1-(5-dodecylsulfanylcarbothioylsulfanylpentanoyloxy)butyl] 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate
CID 89351220
4-cyano-4-(2-methylbutylsulfanylcarbothioylsulfanyl)pentanoic acid
CID 118283332
4-cyano-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-dodecylsulfanylcarbothioylsulfanylpentanamide
CID 172784388
2-ethylsulfanylcarbothioylsulfanyl-5-hydroxy-2-methylhex-5-enenitrile
CID 146188670
2-dodecylsulfanylcarbonylsulfanyl-5-hydroxy-2-methylpentanenitrile
CID 175842406
4-cyano-4-dodecylsulfanylcarbothioylsulfanyl-N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]pentanamide
CID 166529774
2-[2-[4-(12-sulfanylidenedodecylsulfanylmethylsulfanyl)butoxy]ethyldisulfanyl]ethyl 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate
CID 144501830
sulfanyl 4-cyano-4-tridecanethioylsulfanylpentanoate
CID 175570418
4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-5-ethyl-4,5,8-trimethyl-7-(propan-2-ylcarbamoyl)decanoic acid
CID 118486665

Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid?
The IUPAC name of 4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid (CID 134500682) is 4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid.
What is the SMILES notation for 4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid?
The canonical SMILES for 4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid is CCCCCCCCCCCCCCCCCCSC(=S)SC(C)(C#N)CCC(=O)O.
What is the InChIKey of 4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid?
The InChIKey is GAJHEBNHTKUMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO2S3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-30-24(29)31-25(2,22-26)20-19-23(27)28/h3-21H2,1-2H3,(H,27,28).
What are the key properties of 4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid?
4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid has a molecular weight of 487.84 g/mol, XLogP of 9.15, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid is sourced from PubChem (CID 134500682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).