benzyl 2-methyl-3-propylsulfanylpropanoate

C14H20O2S — CID 106483742

IUPACbenzyl 2-methyl-3-propylsulfanylpropanoate
SMILESCCCSCC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C14H20O2S/c1-3-9-17-11-12(2)14(15)16-10-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3
InChIKeyJKHJMWZOOSPEFN-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.51
Rot. Bonds7

About benzyl 2-methyl-3-propylsulfanylpropanoate

benzyl 2-methyl-3-propylsulfanylpropanoate (PubChem CID 106483742) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is benzyl 2-methyl-3-propylsulfanylpropanoate.

Molecular Properties

Compound Namebenzyl 2-methyl-3-propylsulfanylpropanoate
PubChem CID106483742
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Namebenzyl 2-methyl-3-propylsulfanylpropanoate
SMILESCCCSCC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C14H20O2S/c1-3-9-17-11-12(2)14(15)16-10-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3
InChIKeyJKHJMWZOOSPEFN-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanoate
CID 106483798
benzyl 3-acetylsulfanyl-2-methylpropanoate
CID 18738482
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
ethyl 3-benzylsulfanyl-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate
CID 57220112
benzyl 2-methyl-3-pyridin-4-ylsulfanylpropanoate
CID 106483812
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
CID 160638130
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
benzyl 3-(butylamino)-2-methylpropanoate
CID 106483881
[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] octadecanoate
CID 140818590
2-methyl-3-(2-phenylethylsulfanyl)propanoic acid
CID 64916880

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-3-propylsulfanylpropanoate?
The IUPAC name of benzyl 2-methyl-3-propylsulfanylpropanoate (CID 106483742) is benzyl 2-methyl-3-propylsulfanylpropanoate.
What is the SMILES notation for benzyl 2-methyl-3-propylsulfanylpropanoate?
The canonical SMILES for benzyl 2-methyl-3-propylsulfanylpropanoate is CCCSCC(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methyl-3-propylsulfanylpropanoate?
The InChIKey is JKHJMWZOOSPEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-3-9-17-11-12(2)14(15)16-10-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3.
What are the key properties of benzyl 2-methyl-3-propylsulfanylpropanoate?
benzyl 2-methyl-3-propylsulfanylpropanoate has a molecular weight of 252.38 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-3-propylsulfanylpropanoate is sourced from PubChem (CID 106483742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).