(2,3,4,5,6-pentafluorophenyl) 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate

C15H12F5NO2S3 — CID 171086940

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
SMILESCCSC(=S)SC(C)(C#N)CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H12F5NO2S3/c1-3-25-14(24)26-15(2,6-21)5-4-7(22)23-13-11(19)9(17)8(16)10(18)12(13)20/h3-5H2,1-2H3
InChIKeySHBFNFATIMBNLQ-UHFFFAOYSA-N
MW429.46 g/mol
LogP5.12
Rot. Bonds6

About (2,3,4,5,6-pentafluorophenyl) 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate

(2,3,4,5,6-pentafluorophenyl) 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate (PubChem CID 171086940) has the molecular formula C15H12F5NO2S3 and a molecular weight of 429.46 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
PubChem CID171086940
Molecular FormulaC15H12F5NO2S3
Molecular Weight429.46 g/mol
Exact Mass429.00
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
SMILESCCSC(=S)SC(C)(C#N)CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H12F5NO2S3/c1-3-25-14(24)26-15(2,6-21)5-4-7(22)23-13-11(19)9(17)8(16)10(18)12(13)20/h3-5H2,1-2H3
InChIKeySHBFNFATIMBNLQ-UHFFFAOYSA-N
XLogP5.12
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.46
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (4R)-4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
CID 124584524
2-ethylsulfanylcarbothioylsulfanyl-5-hydroxy-2-methylhex-5-enenitrile
CID 146188670
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;4-cyano-4-ethylsulfanylcarbonylsulfanylpentanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-cyano-7-ethylsulfanylcarbothioylsulfanyl-4-oxooctoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;[fluoro(phosphanyl)phosphanyl] 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate
CID 161444061
(2,3,4,5,6-pentafluorophenyl) 4-cyano-4-sulfanylpentanoate
CID 144720065
pyren-1-ylmethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
CID 132519979
4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[3-methyl-3-(3-methylbut-3-enoxy)butyl]pentanamide
CID 145127305
4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
CID 158249922
4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid
CID 134500682
4-cyano-4-(2-methylbutylsulfanylcarbothioylsulfanyl)pentanoic acid
CID 118283332
4-cyano-4-(2,2,5,5-tetramethylhexylsulfanylcarbothioylsulfanyl)pentanoic acid
CID 146188350
2-[[4-[2-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoic acid
CID 175840851
4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[1-(propan-2-yloxymethylamino)ethyl]pentanamide;ethane;3-methoxy-3-methylbutan-1-ol;2-methylpropane
CID 177172487

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate (CID 171086940) is (2,3,4,5,6-pentafluorophenyl) 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate is CCSC(=S)SC(C)(C#N)CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate?
The InChIKey is SHBFNFATIMBNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F5NO2S3/c1-3-25-14(24)26-15(2,6-21)5-4-7(22)23-13-11(19)9(17)8(16)10(18)12(13)20/h3-5H2,1-2H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate?
(2,3,4,5,6-pentafluorophenyl) 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate has a molecular weight of 429.46 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate is sourced from PubChem (CID 171086940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).