(2,5-dioxopyrrolidin-1-yl) (4R)-4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate

C13H16N2O4S3 — CID 124584524

IUPAC(2,5-dioxopyrrolidin-1-yl) (4R)-4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
SMILESCCSC(=S)S[C@@](C)(C#N)CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H16N2O4S3/c1-3-21-12(20)22-13(2,8-14)7-6-11(18)19-15-9(16)4-5-10(15)17/h3-7H2,1-2H3/t13-/m1/s1
InChIKeyYNKNGAHVZJLFGL-CYBMUJFWSA-N
MW360.48 g/mol
LogP2.43
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) (4R)-4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate

(2,5-dioxopyrrolidin-1-yl) (4R)-4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate (PubChem CID 124584524) has the molecular formula C13H16N2O4S3 and a molecular weight of 360.48 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (4R)-4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (4R)-4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
PubChem CID124584524
Molecular FormulaC13H16N2O4S3
Molecular Weight360.48 g/mol
Exact Mass360.03
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (4R)-4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
SMILESCCSC(=S)S[C@@](C)(C#N)CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H16N2O4S3/c1-3-21-12(20)22-13(2,8-14)7-6-11(18)19-15-9(16)4-5-10(15)17/h3-7H2,1-2H3/t13-/m1/s1
InChIKeyYNKNGAHVZJLFGL-CYBMUJFWSA-N
XLogP2.43
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-cyano-4-tridecanethioylsulfanylpentanoate
CID 175528255
(2,3,4,5,6-pentafluorophenyl) 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
CID 171086940
2-ethylsulfanylcarbothioylsulfanyl-5-hydroxy-2-methylhex-5-enenitrile
CID 146188670
4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[3-methyl-3-(3-methylbut-3-enoxy)butyl]pentanamide
CID 145127305
(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-acetylsulfanyl-2-methylbutan-2-yl)oxyethoxy]-4-methylpentanoate
CID 154935137
(2,5-dioxopyrrolidin-1-yl) 4-oxo-4-propylsulfanylbutanoate
CID 90193619
(2,5-dioxopyrrolidin-1-yl) propanoate
CID 171533530
4-cyano-4-(2-methylbutylsulfanylcarbothioylsulfanyl)pentanoic acid
CID 118283332
4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
CID 158249922
4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid
CID 134500682
(2,5-dioxopyrrolidin-1-yl) 8,8-dimethyl-5-oxononanoate
CID 147058530
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (4R)-4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (4R)-4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate (CID 124584524) is (2,5-dioxopyrrolidin-1-yl) (4R)-4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (4R)-4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (4R)-4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate is CCSC(=S)S[C@@](C)(C#N)CCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (4R)-4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate?
The InChIKey is YNKNGAHVZJLFGL-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H16N2O4S3/c1-3-21-12(20)22-13(2,8-14)7-6-11(18)19-15-9(16)4-5-10(15)17/h3-7H2,1-2H3/t13-/m1/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (4R)-4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate?
(2,5-dioxopyrrolidin-1-yl) (4R)-4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate has a molecular weight of 360.48 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (4R)-4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate is sourced from PubChem (CID 124584524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).