2-ethylhexyl 3-pyridin-3-ylsulfanylpropanoate;pyridine-3-thiol

C21H30N2O2S2 — CID 157250152

IUPAC2-ethylhexyl 3-pyridin-3-ylsulfanylpropanoate;pyridine-3-thiol
SMILESCCCCC(CC)COC(=O)CCSc1cccnc1.Sc1cccnc1
InChIInChI=1S/C16H25NO2S.C5H5NS/c1-3-5-7-14(4-2)13-19-16(18)9-11-20-15-8-6-10-17-12-15;7-5-2-1-3-6-4-5/h6,8,10,12,14H,3-5,7,9,11,13H2,1-2H3;1-4,7H
InChIKeyAWFZMBMWDIKHHJ-UHFFFAOYSA-N
MW406.62 g/mol
LogP5.69
Rot. Bonds10

About 2-ethylhexyl 3-pyridin-3-ylsulfanylpropanoate;pyridine-3-thiol

2-ethylhexyl 3-pyridin-3-ylsulfanylpropanoate;pyridine-3-thiol (PubChem CID 157250152) has the molecular formula C21H30N2O2S2 and a molecular weight of 406.62 g/mol. Its IUPAC name is 2-ethylhexyl 3-pyridin-3-ylsulfanylpropanoate;pyridine-3-thiol.

Molecular Properties

Compound Name2-ethylhexyl 3-pyridin-3-ylsulfanylpropanoate;pyridine-3-thiol
PubChem CID157250152
Molecular FormulaC21H30N2O2S2
Molecular Weight406.62 g/mol
Exact Mass406.17
IUPAC Name2-ethylhexyl 3-pyridin-3-ylsulfanylpropanoate;pyridine-3-thiol
SMILESCCCCC(CC)COC(=O)CCSc1cccnc1.Sc1cccnc1
InChIInChI=1S/C16H25NO2S.C5H5NS/c1-3-5-7-14(4-2)13-19-16(18)9-11-20-15-8-6-10-17-12-15;7-5-2-1-3-6-4-5/h6,8,10,12,14H,3-5,7,9,11,13H2,1-2H3;1-4,7H
InChIKeyAWFZMBMWDIKHHJ-UHFFFAOYSA-N
XLogP5.69
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.62
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate
CID 168951446
2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate
CID 134182980
2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate
CID 130345015
2-ethylhexyl 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoate
CID 59580990
2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate
CID 155339755
2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate
CID 168898247
2-ethylhexyl 3-[3-(1-ethylpyrazol-4-yl)-5-methoxyphenyl]sulfanylpropanoate
CID 138618914
2-ethylhexyl 3-(3,8-dichloroimidazo[1,2-a]pyridin-7-yl)sulfanylpropanoate
CID 169177957
[(2R)-2-ethylhexyl] 3-sulfanylpropanoate
CID 76958586
bis(2-ethylhexyl) nonanedioate
CID 7642
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
2-ethylhexyl 3-[[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]sulfanyl]propanoate
CID 150312948

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-pyridin-3-ylsulfanylpropanoate;pyridine-3-thiol?
The IUPAC name of 2-ethylhexyl 3-pyridin-3-ylsulfanylpropanoate;pyridine-3-thiol (CID 157250152) is 2-ethylhexyl 3-pyridin-3-ylsulfanylpropanoate;pyridine-3-thiol.
What is the SMILES notation for 2-ethylhexyl 3-pyridin-3-ylsulfanylpropanoate;pyridine-3-thiol?
The canonical SMILES for 2-ethylhexyl 3-pyridin-3-ylsulfanylpropanoate;pyridine-3-thiol is CCCCC(CC)COC(=O)CCSc1cccnc1.Sc1cccnc1.
What is the InChIKey of 2-ethylhexyl 3-pyridin-3-ylsulfanylpropanoate;pyridine-3-thiol?
The InChIKey is AWFZMBMWDIKHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S.C5H5NS/c1-3-5-7-14(4-2)13-19-16(18)9-11-20-15-8-6-10-17-12-15;7-5-2-1-3-6-4-5/h6,8,10,12,14H,3-5,7,9,11,13H2,1-2H3;1-4,7H.
What are the key properties of 2-ethylhexyl 3-pyridin-3-ylsulfanylpropanoate;pyridine-3-thiol?
2-ethylhexyl 3-pyridin-3-ylsulfanylpropanoate;pyridine-3-thiol has a molecular weight of 406.62 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-pyridin-3-ylsulfanylpropanoate;pyridine-3-thiol is sourced from PubChem (CID 157250152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).