2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate

C16H25ClN2O2S — CID 134182980

IUPAC2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate
SMILESCCCCC(CC)COC(=O)CCSc1ccnc(N)c1Cl
InChIInChI=1S/C16H25ClN2O2S/c1-3-5-6-12(4-2)11-21-14(20)8-10-22-13-7-9-19-16(18)15(13)17/h7,9,12H,3-6,8,10-11H2,1-2H3,(H2,18,19)
InChIKeyTZDIGQNYLANFEA-UHFFFAOYSA-N
MW344.91 g/mol
LogP4.56
Rot. Bonds10

About 2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate

2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate (PubChem CID 134182980) has the molecular formula C16H25ClN2O2S and a molecular weight of 344.91 g/mol. Its IUPAC name is 2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate
PubChem CID134182980
Molecular FormulaC16H25ClN2O2S
Molecular Weight344.91 g/mol
Exact Mass344.13
IUPAC Name2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate
SMILESCCCCC(CC)COC(=O)CCSc1ccnc(N)c1Cl
InChIInChI=1S/C16H25ClN2O2S/c1-3-5-6-12(4-2)11-21-14(20)8-10-22-13-7-9-19-16(18)15(13)17/h7,9,12H,3-6,8,10-11H2,1-2H3,(H2,18,19)
InChIKeyTZDIGQNYLANFEA-UHFFFAOYSA-N
XLogP4.56
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.91
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethylhexyl 3-[[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]sulfanyl]propanoate
CID 150312948
2-ethylhexyl 3-(3,8-dichloroimidazo[1,2-a]pyridin-7-yl)sulfanylpropanoate
CID 169177957
2-ethylhexyl 3-[(2-cyano-3-hex-1-ynyl-4-pyridinyl)sulfanyl]propanoate
CID 134172886
2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate
CID 155339755
4-bromo-3-chloro-2-iodoaniline;2-ethylhexyl 3-(6-amino-3-bromo-2-chlorophenyl)sulfanylpropanoate
CID 161488423
2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate
CID 168951446
3-amino-5-chloro-1H-pyrazine-2-thione;2-ethylhexyl 3-(3-amino-5-chloropyrazin-2-yl)sulfanylpropanoate
CID 163539922
2-ethylhexyl 3-pyridin-3-ylsulfanylpropanoate;pyridine-3-thiol
CID 157250152
3-amino-5-chloro-1H-pyrazine-2-thione;3-bromo-6-chloropyrazin-2-amine;2-ethylhexyl 3-(3-amino-5-chloropyrazin-2-yl)sulfanylpropanoate
CID 157375391
2-ethylhexyl 3-(4-acetyl-2-nitrophenyl)sulfanylpropanoate
CID 58047494
[(2R)-2-ethylhexyl] 3-sulfanylpropanoate
CID 76958586
bis(2-ethylhexyl) nonanedioate
CID 7642

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate?
The IUPAC name of 2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate (CID 134182980) is 2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate.
What is the SMILES notation for 2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate?
The canonical SMILES for 2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate is CCCCC(CC)COC(=O)CCSc1ccnc(N)c1Cl.
What is the InChIKey of 2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate?
The InChIKey is TZDIGQNYLANFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2S/c1-3-5-6-12(4-2)11-21-14(20)8-10-22-13-7-9-19-16(18)15(13)17/h7,9,12H,3-6,8,10-11H2,1-2H3,(H2,18,19).
What are the key properties of 2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate?
2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate has a molecular weight of 344.91 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate is sourced from PubChem (CID 134182980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).