2-ethylhexyl 3-[(2-cyano-3-hex-1-ynyl-4-pyridinyl)sulfanyl]propanoate

C23H32N2O2S — CID 134172886

IUPAC2-ethylhexyl 3-[(2-cyano-3-hex-1-ynyl-4-pyridinyl)sulfanyl]propanoate
SMILESCCCCC#Cc1c(SCCC(=O)OCC(CC)CCCC)ccnc1C#N
InChIInChI=1S/C23H32N2O2S/c1-4-7-9-10-12-20-21(17-24)25-15-13-22(20)28-16-14-23(26)27-18-19(6-3)11-8-5-2/h13,15,19H,4-9,11,14,16,18H2,1-3H3
InChIKeyJYRAJPPJDVXGSN-UHFFFAOYSA-N
MW400.59 g/mol
LogP5.74
Rot. Bonds12

About 2-ethylhexyl 3-[(2-cyano-3-hex-1-ynyl-4-pyridinyl)sulfanyl]propanoate

2-ethylhexyl 3-[(2-cyano-3-hex-1-ynyl-4-pyridinyl)sulfanyl]propanoate (PubChem CID 134172886) has the molecular formula C23H32N2O2S and a molecular weight of 400.59 g/mol. Its IUPAC name is 2-ethylhexyl 3-[(2-cyano-3-hex-1-ynyl-4-pyridinyl)sulfanyl]propanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[(2-cyano-3-hex-1-ynyl-4-pyridinyl)sulfanyl]propanoate
PubChem CID134172886
Molecular FormulaC23H32N2O2S
Molecular Weight400.59 g/mol
Exact Mass400.22
IUPAC Name2-ethylhexyl 3-[(2-cyano-3-hex-1-ynyl-4-pyridinyl)sulfanyl]propanoate
SMILESCCCCC#Cc1c(SCCC(=O)OCC(CC)CCCC)ccnc1C#N
InChIInChI=1S/C23H32N2O2S/c1-4-7-9-10-12-20-21(17-24)25-15-13-22(20)28-16-14-23(26)27-18-19(6-3)11-8-5-2/h13,15,19H,4-9,11,14,16,18H2,1-3H3
InChIKeyJYRAJPPJDVXGSN-UHFFFAOYSA-N
XLogP5.74
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.59
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate
CID 134182980
2-ethylhexyl 3-[[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]sulfanyl]propanoate
CID 150312948
2-ethylhexyl 3-[[2-[3-cyano-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]propanoate
CID 168832102
2-ethylhexyl 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoate
CID 59580990
2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate
CID 168951446
2-ethylhexyl 3-(3,8-dichloroimidazo[1,2-a]pyridin-7-yl)sulfanylpropanoate
CID 169177957
2-ethylhexyl 3-pyridin-3-ylsulfanylpropanoate;pyridine-3-thiol
CID 157250152
2-ethylhexyl 3-[(6-bromo-3,3-dimethyl-1,2-dihydroinden-5-yl)sulfanyl]propanoate
CID 59581008
2-ethylhexyl 3-(4-acetyl-2-nitrophenyl)sulfanylpropanoate
CID 58047494
methyl 6-amino-3-(3-cyano-4-fluorophenyl)-5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanylpyridine-2-carboxylate
CID 162530286
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[(2-cyano-3-hex-1-ynyl-4-pyridinyl)sulfanyl]propanoate?
The IUPAC name of 2-ethylhexyl 3-[(2-cyano-3-hex-1-ynyl-4-pyridinyl)sulfanyl]propanoate (CID 134172886) is 2-ethylhexyl 3-[(2-cyano-3-hex-1-ynyl-4-pyridinyl)sulfanyl]propanoate.
What is the SMILES notation for 2-ethylhexyl 3-[(2-cyano-3-hex-1-ynyl-4-pyridinyl)sulfanyl]propanoate?
The canonical SMILES for 2-ethylhexyl 3-[(2-cyano-3-hex-1-ynyl-4-pyridinyl)sulfanyl]propanoate is CCCCC#Cc1c(SCCC(=O)OCC(CC)CCCC)ccnc1C#N.
What is the InChIKey of 2-ethylhexyl 3-[(2-cyano-3-hex-1-ynyl-4-pyridinyl)sulfanyl]propanoate?
The InChIKey is JYRAJPPJDVXGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2S/c1-4-7-9-10-12-20-21(17-24)25-15-13-22(20)28-16-14-23(26)27-18-19(6-3)11-8-5-2/h13,15,19H,4-9,11,14,16,18H2,1-3H3.
What are the key properties of 2-ethylhexyl 3-[(2-cyano-3-hex-1-ynyl-4-pyridinyl)sulfanyl]propanoate?
2-ethylhexyl 3-[(2-cyano-3-hex-1-ynyl-4-pyridinyl)sulfanyl]propanoate has a molecular weight of 400.59 g/mol, XLogP of 5.74, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[(2-cyano-3-hex-1-ynyl-4-pyridinyl)sulfanyl]propanoate is sourced from PubChem (CID 134172886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).