4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid

C38H66N2O4S6 — CID 158249922

IUPAC4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
SMILESCCCCCCCCCCCCSC(=S)SC(C)(C#N)CCC(=O)O.CCCCCCCCCCCCSC(=S)SC(C)(C#N)CCC(=O)O
InChIInChI=1S/2C19H33NO2S3/c2*1-3-4-5-6-7-8-9-10-11-12-15-24-18(23)25-19(2,16-20)14-13-17(21)22/h2*3-15H2,1-2H3,(H,21,22)
InChIKeyGGOYALDWJDGETF-UHFFFAOYSA-N
MW807.36 g/mol
LogP13.61
Rot. Bonds30

About 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid

4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid (PubChem CID 158249922) has the molecular formula C38H66N2O4S6 and a molecular weight of 807.36 g/mol. Its IUPAC name is 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid.

Molecular Properties

Compound Name4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
PubChem CID158249922
Molecular FormulaC38H66N2O4S6
Molecular Weight807.36 g/mol
Exact Mass806.33
IUPAC Name4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
SMILESCCCCCCCCCCCCSC(=S)SC(C)(C#N)CCC(=O)O.CCCCCCCCCCCCSC(=S)SC(C)(C#N)CCC(=O)O
InChIInChI=1S/2C19H33NO2S3/c2*1-3-4-5-6-7-8-9-10-11-12-15-24-18(23)25-19(2,16-20)14-13-17(21)22/h2*3-15H2,1-2H3,(H,21,22)
InChIKeyGGOYALDWJDGETF-UHFFFAOYSA-N
XLogP13.61
TPSA122.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.36
LogP ≤ 513.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid
CID 134500682
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-dodecylsulfanylcarbothioylsulfanylpentanoic acid?
The IUPAC name of 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid (CID 158249922) is 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid.
What is the SMILES notation for 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid?
The canonical SMILES for 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid is CCCCCCCCCCCCSC(=S)SC(C)(C#N)CCC(=O)O.CCCCCCCCCCCCSC(=S)SC(C)(C#N)CCC(=O)O.
What is the InChIKey of 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid?
The InChIKey is GGOYALDWJDGETF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H33NO2S3/c2*1-3-4-5-6-7-8-9-10-11-12-15-24-18(23)25-19(2,16-20)14-13-17(21)22/h2*3-15H2,1-2H3,(H,21,22).
What are the key properties of 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid?
4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid has a molecular weight of 807.36 g/mol, XLogP of 13.61, 30 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid is sourced from PubChem (CID 158249922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).