benzyl 3-acetylsulfanyl-2-methylpropanoate

C13H16O3S — CID 18738482

IUPACbenzyl 3-acetylsulfanyl-2-methylpropanoate
SMILESCC(=O)SCC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C13H16O3S/c1-10(9-17-11(2)14)13(15)16-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
InChIKeyKUUKHAVADPDPGM-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.65
Rot. Bonds5

About benzyl 3-acetylsulfanyl-2-methylpropanoate

benzyl 3-acetylsulfanyl-2-methylpropanoate (PubChem CID 18738482) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is benzyl 3-acetylsulfanyl-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 3-acetylsulfanyl-2-methylpropanoate
PubChem CID18738482
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Namebenzyl 3-acetylsulfanyl-2-methylpropanoate
SMILESCC(=O)SCC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C13H16O3S/c1-10(9-17-11(2)14)13(15)16-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
InChIKeyKUUKHAVADPDPGM-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-methyl-3-propylsulfanylpropanoate
CID 106483742
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanoate
CID 106483798
benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
CID 160638130
(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-benzylsulfanylpropanoic acid
CID 10338351
benzyl 2-methyl-3-pyridin-4-ylsulfanylpropanoate
CID 106483812
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
benzyl 2-chloro-3-oxobutanoate
CID 10922235
[(2S)-1-oxo-1-[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-acetyloxypropanoate
CID 126688929

Frequently Asked Questions

What is the IUPAC name of benzyl 3-acetylsulfanyl-2-methylpropanoate?
The IUPAC name of benzyl 3-acetylsulfanyl-2-methylpropanoate (CID 18738482) is benzyl 3-acetylsulfanyl-2-methylpropanoate.
What is the SMILES notation for benzyl 3-acetylsulfanyl-2-methylpropanoate?
The canonical SMILES for benzyl 3-acetylsulfanyl-2-methylpropanoate is CC(=O)SCC(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-acetylsulfanyl-2-methylpropanoate?
The InChIKey is KUUKHAVADPDPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-10(9-17-11(2)14)13(15)16-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3.
What are the key properties of benzyl 3-acetylsulfanyl-2-methylpropanoate?
benzyl 3-acetylsulfanyl-2-methylpropanoate has a molecular weight of 252.33 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-acetylsulfanyl-2-methylpropanoate is sourced from PubChem (CID 18738482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).