methyl 5-benzylsulfanyl-3-oxopentanoate

C13H16O3S — CID 54449013

IUPACmethyl 5-benzylsulfanyl-3-oxopentanoate
SMILESCOC(=O)CC(=O)CCSCc1ccccc1
InChIInChI=1S/C13H16O3S/c1-16-13(15)9-12(14)7-8-17-10-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyWTPMYBPPKMUWBT-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.44
Rot. Bonds7

About methyl 5-benzylsulfanyl-3-oxopentanoate

methyl 5-benzylsulfanyl-3-oxopentanoate (PubChem CID 54449013) has the molecular formula C13H16O3S and a molecular weight of 252.34 g/mol. Its IUPAC name is methyl 5-benzylsulfanyl-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-benzylsulfanyl-3-oxopentanoate
PubChem CID54449013
Molecular FormulaC13H16O3S
Molecular Weight252.34 g/mol
Exact Mass252.08
IUPAC Namemethyl 5-benzylsulfanyl-3-oxopentanoate
SMILESCOC(=O)CC(=O)CCSCc1ccccc1
InChIInChI=1S/C13H16O3S/c1-16-13(15)9-12(14)7-8-17-10-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyWTPMYBPPKMUWBT-UHFFFAOYSA-N
XLogP2.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 8-benzylsulfanyl-3-oxooctanoate
CID 155578750
methyl 3-oxo-6-phenylhexanoate
CID 12701554
methyl 3-[(4-methylphenyl)methylsulfanyl]propanoate
CID 17380371
4-benzylsulfanyl-2-oxobutanoic acid
CID 66780181
methyl 4-benzylsulfanyl-2-(methylamino)butanoate
CID 55143013
3-benzylsulfanyl-N-(2-methoxyphenyl)propanamide
CID 8797275
methyl (3R)-4-benzylsulfanyl-3-hydroxybutanoate
CID 111112332
3-benzylsulfanyl-N-propylpropanamide
CID 8797529
methyl 4-(benzylsulfanylmethyl)hexanoate
CID 57000248
methyl 4-benzylsulfanyl-2-(ethylamino)butanoate
CID 63034825
2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid
CID 43423006
3-benzylsulfanyl-N-butan-2-ylpropanamide
CID 19916451

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzylsulfanyl-3-oxopentanoate?
The IUPAC name of methyl 5-benzylsulfanyl-3-oxopentanoate (CID 54449013) is methyl 5-benzylsulfanyl-3-oxopentanoate.
What is the SMILES notation for methyl 5-benzylsulfanyl-3-oxopentanoate?
The canonical SMILES for methyl 5-benzylsulfanyl-3-oxopentanoate is COC(=O)CC(=O)CCSCc1ccccc1.
What is the InChIKey of methyl 5-benzylsulfanyl-3-oxopentanoate?
The InChIKey is WTPMYBPPKMUWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-16-13(15)9-12(14)7-8-17-10-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3.
What are the key properties of methyl 5-benzylsulfanyl-3-oxopentanoate?
methyl 5-benzylsulfanyl-3-oxopentanoate has a molecular weight of 252.34 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzylsulfanyl-3-oxopentanoate is sourced from PubChem (CID 54449013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).