4-butylsulfanylcarbonylsulfanyl-4-cyanopentanoic acid

C11H17NO3S2 — CID 141377710

IUPAC4-butylsulfanylcarbonylsulfanyl-4-cyanopentanoic acid
SMILESCCCCSC(=O)SC(C)(C#N)CCC(=O)O
InChIInChI=1S/C11H17NO3S2/c1-3-4-7-16-10(15)17-11(2,8-12)6-5-9(13)14/h3-7H2,1-2H3,(H,13,14)
InChIKeyXPWLCJOGAIATMS-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.52
Rot. Bonds7

About 4-butylsulfanylcarbonylsulfanyl-4-cyanopentanoic acid

4-butylsulfanylcarbonylsulfanyl-4-cyanopentanoic acid (PubChem CID 141377710) has the molecular formula C11H17NO3S2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 4-butylsulfanylcarbonylsulfanyl-4-cyanopentanoic acid.

Molecular Properties

Compound Name4-butylsulfanylcarbonylsulfanyl-4-cyanopentanoic acid
PubChem CID141377710
Molecular FormulaC11H17NO3S2
Molecular Weight275.39 g/mol
Exact Mass275.06
IUPAC Name4-butylsulfanylcarbonylsulfanyl-4-cyanopentanoic acid
SMILESCCCCSC(=O)SC(C)(C#N)CCC(=O)O
InChIInChI=1S/C11H17NO3S2/c1-3-4-7-16-10(15)17-11(2,8-12)6-5-9(13)14/h3-7H2,1-2H3,(H,13,14)
InChIKeyXPWLCJOGAIATMS-UHFFFAOYSA-N
XLogP3.52
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
CID 158249922
4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid
CID 134500682
2-dodecylsulfanylcarbonylsulfanyl-5-hydroxy-2-methylpentanenitrile
CID 175842406
4-cyano-4-(2-methylbutylsulfanylcarbothioylsulfanyl)pentanoic acid
CID 118283332
4-cyano-4-(2,2,5,5-tetramethylhexylsulfanylcarbothioylsulfanyl)pentanoic acid
CID 146188350
sulfanyl 4-cyano-4-tridecanethioylsulfanylpentanoate
CID 175570418
N-(2-aminoethyl)-4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanamide
CID 172516712
2-ethylsulfanylcarbothioylsulfanyl-5-hydroxy-2-methylhex-5-enenitrile
CID 146188670
4-cyano-4-[dodecylsulfanyl(thiophen-2-yl)methyl]sulfanylpentanoic acid
CID 175045673
S-butyl 2,2-dimethylpropanethioate
CID 12634487
[4-cyano-1-(5-dodecylsulfanylcarbothioylsulfanylpentanoyloxy)butyl] 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate
CID 89351220
oxalonitrile;pentanoic acid
CID 160836976

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanylcarbonylsulfanyl-4-cyanopentanoic acid?
The IUPAC name of 4-butylsulfanylcarbonylsulfanyl-4-cyanopentanoic acid (CID 141377710) is 4-butylsulfanylcarbonylsulfanyl-4-cyanopentanoic acid.
What is the SMILES notation for 4-butylsulfanylcarbonylsulfanyl-4-cyanopentanoic acid?
The canonical SMILES for 4-butylsulfanylcarbonylsulfanyl-4-cyanopentanoic acid is CCCCSC(=O)SC(C)(C#N)CCC(=O)O.
What is the InChIKey of 4-butylsulfanylcarbonylsulfanyl-4-cyanopentanoic acid?
The InChIKey is XPWLCJOGAIATMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S2/c1-3-4-7-16-10(15)17-11(2,8-12)6-5-9(13)14/h3-7H2,1-2H3,(H,13,14).
What are the key properties of 4-butylsulfanylcarbonylsulfanyl-4-cyanopentanoic acid?
4-butylsulfanylcarbonylsulfanyl-4-cyanopentanoic acid has a molecular weight of 275.39 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanylcarbonylsulfanyl-4-cyanopentanoic acid is sourced from PubChem (CID 141377710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).