4-cyano-4-(2,2,5,5-tetramethylhexylsulfanylcarbothioylsulfanyl)pentanoic acid

C17H29NO2S3 — CID 146188350

IUPAC4-cyano-4-(2,2,5,5-tetramethylhexylsulfanylcarbothioylsulfanyl)pentanoic acid
SMILESCC(C)(C)CCC(C)(C)CSC(=S)SC(C)(C#N)CCC(=O)O
InChIInChI=1S/C17H29NO2S3/c1-15(2,3)9-10-16(4,5)12-22-14(21)23-17(6,11-18)8-7-13(19)20/h7-10,12H2,1-6H3,(H,19,20)
InChIKeyFNGSTXGYPYQSSA-UHFFFAOYSA-N
MW375.63 g/mol
LogP5.74
Rot. Bonds8

About 4-cyano-4-(2,2,5,5-tetramethylhexylsulfanylcarbothioylsulfanyl)pentanoic acid

4-cyano-4-(2,2,5,5-tetramethylhexylsulfanylcarbothioylsulfanyl)pentanoic acid (PubChem CID 146188350) has the molecular formula C17H29NO2S3 and a molecular weight of 375.63 g/mol. Its IUPAC name is 4-cyano-4-(2,2,5,5-tetramethylhexylsulfanylcarbothioylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name4-cyano-4-(2,2,5,5-tetramethylhexylsulfanylcarbothioylsulfanyl)pentanoic acid
PubChem CID146188350
Molecular FormulaC17H29NO2S3
Molecular Weight375.63 g/mol
Exact Mass375.14
IUPAC Name4-cyano-4-(2,2,5,5-tetramethylhexylsulfanylcarbothioylsulfanyl)pentanoic acid
SMILESCC(C)(C)CCC(C)(C)CSC(=S)SC(C)(C#N)CCC(=O)O
InChIInChI=1S/C17H29NO2S3/c1-15(2,3)9-10-16(4,5)12-22-14(21)23-17(6,11-18)8-7-13(19)20/h7-10,12H2,1-6H3,(H,19,20)
InChIKeyFNGSTXGYPYQSSA-UHFFFAOYSA-N
XLogP5.74
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.63
LogP ≤ 55.74
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-(2-methylbutylsulfanylcarbothioylsulfanyl)pentanoic acid
CID 118283332
4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
CID 158249922
4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid
CID 134500682
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
(2,5-dioxopyrrolidin-1-yl) (4R)-4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
CID 124584524
N-(2-aminoethyl)-4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanamide
CID 172516712
3-cyano-3-(2,2-dimethylpropanethioylsulfanyl)butanoic acid
CID 134565525
4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[3-methyl-3-(3-methylbut-3-enoxy)butyl]pentanamide
CID 145127305
sulfanyl 4-cyano-4-tridecanethioylsulfanylpentanoate
CID 175570418

Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-(2,2,5,5-tetramethylhexylsulfanylcarbothioylsulfanyl)pentanoic acid?
The IUPAC name of 4-cyano-4-(2,2,5,5-tetramethylhexylsulfanylcarbothioylsulfanyl)pentanoic acid (CID 146188350) is 4-cyano-4-(2,2,5,5-tetramethylhexylsulfanylcarbothioylsulfanyl)pentanoic acid.
What is the SMILES notation for 4-cyano-4-(2,2,5,5-tetramethylhexylsulfanylcarbothioylsulfanyl)pentanoic acid?
The canonical SMILES for 4-cyano-4-(2,2,5,5-tetramethylhexylsulfanylcarbothioylsulfanyl)pentanoic acid is CC(C)(C)CCC(C)(C)CSC(=S)SC(C)(C#N)CCC(=O)O.
What is the InChIKey of 4-cyano-4-(2,2,5,5-tetramethylhexylsulfanylcarbothioylsulfanyl)pentanoic acid?
The InChIKey is FNGSTXGYPYQSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S3/c1-15(2,3)9-10-16(4,5)12-22-14(21)23-17(6,11-18)8-7-13(19)20/h7-10,12H2,1-6H3,(H,19,20).
What are the key properties of 4-cyano-4-(2,2,5,5-tetramethylhexylsulfanylcarbothioylsulfanyl)pentanoic acid?
4-cyano-4-(2,2,5,5-tetramethylhexylsulfanylcarbothioylsulfanyl)pentanoic acid has a molecular weight of 375.63 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-(2,2,5,5-tetramethylhexylsulfanylcarbothioylsulfanyl)pentanoic acid is sourced from PubChem (CID 146188350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).