benzyl 2-methyl-3-pyridin-4-ylsulfanylpropanoate

C16H17NO2S — CID 106483812

IUPACbenzyl 2-methyl-3-pyridin-4-ylsulfanylpropanoate
SMILESCC(CSc1ccncc1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H17NO2S/c1-13(12-20-15-7-9-17-10-8-15)16(18)19-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3
InChIKeyJZTAOTYUAHOIRO-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.55
Rot. Bonds6

About benzyl 2-methyl-3-pyridin-4-ylsulfanylpropanoate

benzyl 2-methyl-3-pyridin-4-ylsulfanylpropanoate (PubChem CID 106483812) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is benzyl 2-methyl-3-pyridin-4-ylsulfanylpropanoate.

Molecular Properties

Compound Namebenzyl 2-methyl-3-pyridin-4-ylsulfanylpropanoate
PubChem CID106483812
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Namebenzyl 2-methyl-3-pyridin-4-ylsulfanylpropanoate
SMILESCC(CSc1ccncc1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H17NO2S/c1-13(12-20-15-7-9-17-10-8-15)16(18)19-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3
InChIKeyJZTAOTYUAHOIRO-UHFFFAOYSA-N
XLogP3.55
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-acetylsulfanyl-2-methylpropanoate
CID 18738482
benzyl 2-methyl-3-propylsulfanylpropanoate
CID 106483742
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanoate
CID 106483798
benzyl N-[(1R,2S)-1-hydroxy-1-pyridin-4-ylpropan-2-yl]carbamate
CID 86630532
benzyl (2S,3S)-2-amino-3-hydroxybutanoate;hydrochloride
CID 119032008
ethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate
CID 57360885
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
benzyl 4-amino-2-chloro-3-hydroxy-5-phenylsulfanylpentanoate
CID 141069077
1-O-benzyl 4-O-methyl 2-(phenylsulfanylmethyl)butanedioate
CID 86280207
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-3-pyridin-4-ylsulfanylpropanoate?
The IUPAC name of benzyl 2-methyl-3-pyridin-4-ylsulfanylpropanoate (CID 106483812) is benzyl 2-methyl-3-pyridin-4-ylsulfanylpropanoate.
What is the SMILES notation for benzyl 2-methyl-3-pyridin-4-ylsulfanylpropanoate?
The canonical SMILES for benzyl 2-methyl-3-pyridin-4-ylsulfanylpropanoate is CC(CSc1ccncc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methyl-3-pyridin-4-ylsulfanylpropanoate?
The InChIKey is JZTAOTYUAHOIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-13(12-20-15-7-9-17-10-8-15)16(18)19-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3.
What are the key properties of benzyl 2-methyl-3-pyridin-4-ylsulfanylpropanoate?
benzyl 2-methyl-3-pyridin-4-ylsulfanylpropanoate has a molecular weight of 287.38 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-3-pyridin-4-ylsulfanylpropanoate is sourced from PubChem (CID 106483812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).