4-cyano-4-(2-methylbutylsulfanylcarbothioylsulfanyl)pentanoic acid

C12H19NO2S3 — CID 118283332

IUPAC4-cyano-4-(2-methylbutylsulfanylcarbothioylsulfanyl)pentanoic acid
SMILESCCC(C)CSC(=S)SC(C)(C#N)CCC(=O)O
InChIInChI=1S/C12H19NO2S3/c1-4-9(2)7-17-11(16)18-12(3,8-13)6-5-10(14)15/h9H,4-7H2,1-3H3,(H,14,15)
InChIKeyUVSIZLIWNUCHHB-UHFFFAOYSA-N
MW305.49 g/mol
LogP3.93
Rot. Bonds7

About 4-cyano-4-(2-methylbutylsulfanylcarbothioylsulfanyl)pentanoic acid

4-cyano-4-(2-methylbutylsulfanylcarbothioylsulfanyl)pentanoic acid (PubChem CID 118283332) has the molecular formula C12H19NO2S3 and a molecular weight of 305.49 g/mol. Its IUPAC name is 4-cyano-4-(2-methylbutylsulfanylcarbothioylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name4-cyano-4-(2-methylbutylsulfanylcarbothioylsulfanyl)pentanoic acid
PubChem CID118283332
Molecular FormulaC12H19NO2S3
Molecular Weight305.49 g/mol
Exact Mass305.06
IUPAC Name4-cyano-4-(2-methylbutylsulfanylcarbothioylsulfanyl)pentanoic acid
SMILESCCC(C)CSC(=S)SC(C)(C#N)CCC(=O)O
InChIInChI=1S/C12H19NO2S3/c1-4-9(2)7-17-11(16)18-12(3,8-13)6-5-10(14)15/h9H,4-7H2,1-3H3,(H,14,15)
InChIKeyUVSIZLIWNUCHHB-UHFFFAOYSA-N
XLogP3.93
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
4-cyano-4-(2,2,5,5-tetramethylhexylsulfanylcarbothioylsulfanyl)pentanoic acid
CID 146188350
2-ethylsulfanylcarbothioylsulfanyl-5-hydroxy-2-methylhex-5-enenitrile
CID 146188670
4-butylsulfanylcarbonylsulfanyl-4-cyanopentanoic acid
CID 141377710
4-cyano-4-(cyclohexa-1,5-diene-1-carbothioylsulfanyl)pentanoic acid
CID 156546450
(2,3,4,5,6-pentafluorophenyl) 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
CID 171086940
3-methyl-3-(2,4,4-trimethylpentylsulfanylcarbothioylsulfanyl)butanoic acid
CID 123193850
(2,5-dioxopyrrolidin-1-yl) (4R)-4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
CID 124584524
[4-cyano-1-(5-dodecylsulfanylcarbothioylsulfanylpentanoyloxy)butyl] 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate
CID 89351220
4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[3-methyl-3-(3-methylbut-3-enoxy)butyl]pentanamide
CID 145127305
N-(2-aminoethyl)-4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanamide
CID 172516712

Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-(2-methylbutylsulfanylcarbothioylsulfanyl)pentanoic acid?
The IUPAC name of 4-cyano-4-(2-methylbutylsulfanylcarbothioylsulfanyl)pentanoic acid (CID 118283332) is 4-cyano-4-(2-methylbutylsulfanylcarbothioylsulfanyl)pentanoic acid.
What is the SMILES notation for 4-cyano-4-(2-methylbutylsulfanylcarbothioylsulfanyl)pentanoic acid?
The canonical SMILES for 4-cyano-4-(2-methylbutylsulfanylcarbothioylsulfanyl)pentanoic acid is CCC(C)CSC(=S)SC(C)(C#N)CCC(=O)O.
What is the InChIKey of 4-cyano-4-(2-methylbutylsulfanylcarbothioylsulfanyl)pentanoic acid?
The InChIKey is UVSIZLIWNUCHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S3/c1-4-9(2)7-17-11(16)18-12(3,8-13)6-5-10(14)15/h9H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 4-cyano-4-(2-methylbutylsulfanylcarbothioylsulfanyl)pentanoic acid?
4-cyano-4-(2-methylbutylsulfanylcarbothioylsulfanyl)pentanoic acid has a molecular weight of 305.49 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-(2-methylbutylsulfanylcarbothioylsulfanyl)pentanoic acid is sourced from PubChem (CID 118283332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).