2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate

C14H24N2O2S — CID 168951446

IUPAC2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate
SMILESCCCCC(CC)COC(=O)CCSc1cn[nH]c1
InChIInChI=1S/C14H24N2O2S/c1-3-5-6-12(4-2)11-18-14(17)7-8-19-13-9-15-16-10-13/h9-10,12H,3-8,11H2,1-2H3,(H,15,16)
InChIKeyDLEBFRASJTWKER-UHFFFAOYSA-N
MW284.42 g/mol
LogP3.65
Rot. Bonds10

About 2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate

2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate (PubChem CID 168951446) has the molecular formula C14H24N2O2S and a molecular weight of 284.42 g/mol. Its IUPAC name is 2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate
PubChem CID168951446
Molecular FormulaC14H24N2O2S
Molecular Weight284.42 g/mol
Exact Mass284.16
IUPAC Name2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate
SMILESCCCCC(CC)COC(=O)CCSc1cn[nH]c1
InChIInChI=1S/C14H24N2O2S/c1-3-5-6-12(4-2)11-18-14(17)7-8-19-13-9-15-16-10-13/h9-10,12H,3-8,11H2,1-2H3,(H,15,16)
InChIKeyDLEBFRASJTWKER-UHFFFAOYSA-N
XLogP3.65
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethylhexyl 3-pyridin-3-ylsulfanylpropanoate;pyridine-3-thiol
CID 157250152
2-ethylhexyl 3-[3-(1-ethylpyrazol-4-yl)-5-methoxyphenyl]sulfanylpropanoate
CID 138618914
2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate
CID 134182980
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate
CID 155339755
2-ethylhexyl 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoate
CID 59580990
2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate
CID 130345015
3-amino-5-chloro-1H-pyrazine-2-thione;2-ethylhexyl 3-(3-amino-5-chloropyrazin-2-yl)sulfanylpropanoate
CID 163539922
2-ethylhexyl 3-(3,8-dichloroimidazo[1,2-a]pyridin-7-yl)sulfanylpropanoate
CID 169177957
2-ethylhexyl 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoate
CID 59581037
2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate
CID 59581106

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate?
The IUPAC name of 2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate (CID 168951446) is 2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate.
What is the SMILES notation for 2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate?
The canonical SMILES for 2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate is CCCCC(CC)COC(=O)CCSc1cn[nH]c1.
What is the InChIKey of 2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate?
The InChIKey is DLEBFRASJTWKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S/c1-3-5-6-12(4-2)11-18-14(17)7-8-19-13-9-15-16-10-13/h9-10,12H,3-8,11H2,1-2H3,(H,15,16).
What are the key properties of 2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate?
2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate has a molecular weight of 284.42 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate is sourced from PubChem (CID 168951446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).