pyren-1-ylmethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate

C26H23NO2S3 — CID 132519979

IUPACpyren-1-ylmethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
SMILESCCSC(=S)SC(C)(C#N)CCC(=O)OCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C26H23NO2S3/c1-3-31-25(30)32-26(2,16-27)14-13-22(28)29-15-20-10-9-19-8-7-17-5-4-6-18-11-12-21(20)24(19)23(17)18/h4-12H,3,13-15H2,1-2H3
InChIKeyTULBZHVGSDKXQB-UHFFFAOYSA-N
MW477.68 g/mol
LogP7.46
Rot. Bonds7

About pyren-1-ylmethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate

pyren-1-ylmethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate (PubChem CID 132519979) has the molecular formula C26H23NO2S3 and a molecular weight of 477.68 g/mol. Its IUPAC name is pyren-1-ylmethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate.

Molecular Properties

Compound Namepyren-1-ylmethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
PubChem CID132519979
Molecular FormulaC26H23NO2S3
Molecular Weight477.68 g/mol
Exact Mass477.09
IUPAC Namepyren-1-ylmethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
SMILESCCSC(=S)SC(C)(C#N)CCC(=O)OCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C26H23NO2S3/c1-3-31-25(30)32-26(2,16-27)14-13-22(28)29-15-20-10-9-19-8-7-17-5-4-6-18-11-12-21(20)24(19)23(17)18/h4-12H,3,13-15H2,1-2H3
InChIKeyTULBZHVGSDKXQB-UHFFFAOYSA-N
XLogP7.46
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.68
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
CID 171086940
pyren-1-ylmethyl propanoate
CID 101198857
(2,5-dioxopyrrolidin-1-yl) (4R)-4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
CID 124584524
2-ethylsulfanylcarbothioylsulfanyl-5-hydroxy-2-methylhex-5-enenitrile
CID 146188670
hexadecyl 4-pyren-1-ylbutanoate
CID 141155430
4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[3-methyl-3-(3-methylbut-3-enoxy)butyl]pentanamide
CID 145127305
pyren-1-ylmethyl hexa-2,4-dienoate
CID 71422707
prop-2-ynyl 4-cyano-4-phenylsulfanylcarbonylsulfanylpentanoate
CID 132514123
benzyl 6-(pyren-1-ylmethoxy)hexanoate
CID 15712419
pyren-1-ylmethyl N,N-dioctylcarbamate
CID 58444353
[2-[5-(2-bromopropan-2-yl)-3-hexylthiophen-2-yl]-2-methylpropyl] 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate
CID 89128101
1-ethylpyrene;methane
CID 142201759

Frequently Asked Questions

What is the IUPAC name of pyren-1-ylmethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate?
The IUPAC name of pyren-1-ylmethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate (CID 132519979) is pyren-1-ylmethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate.
What is the SMILES notation for pyren-1-ylmethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate?
The canonical SMILES for pyren-1-ylmethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate is CCSC(=S)SC(C)(C#N)CCC(=O)OCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of pyren-1-ylmethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate?
The InChIKey is TULBZHVGSDKXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO2S3/c1-3-31-25(30)32-26(2,16-27)14-13-22(28)29-15-20-10-9-19-8-7-17-5-4-6-18-11-12-21(20)24(19)23(17)18/h4-12H,3,13-15H2,1-2H3.
What are the key properties of pyren-1-ylmethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate?
pyren-1-ylmethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate has a molecular weight of 477.68 g/mol, XLogP of 7.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyren-1-ylmethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate is sourced from PubChem (CID 132519979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).