ethyl 3-oxo-5-phenylsulfanylpentanoate

C13H16O3S — CID 11379762

IUPACethyl 3-oxo-5-phenylsulfanylpentanoate
SMILESCCOC(=O)CC(=O)CCSc1ccccc1
InChIInChI=1S/C13H16O3S/c1-2-16-13(15)10-11(14)8-9-17-12-6-4-3-5-7-12/h3-7H,2,8-10H2,1H3
InChIKeyAVJDAWCRMOMUHR-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.69
Rot. Bonds7

About ethyl 3-oxo-5-phenylsulfanylpentanoate

ethyl 3-oxo-5-phenylsulfanylpentanoate (PubChem CID 11379762) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is ethyl 3-oxo-5-phenylsulfanylpentanoate.

Molecular Properties

Compound Nameethyl 3-oxo-5-phenylsulfanylpentanoate
PubChem CID11379762
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Nameethyl 3-oxo-5-phenylsulfanylpentanoate
SMILESCCOC(=O)CC(=O)CCSc1ccccc1
InChIInChI=1S/C13H16O3S/c1-2-16-13(15)10-11(14)8-9-17-12-6-4-3-5-7-12/h3-7H,2,8-10H2,1H3
InChIKeyAVJDAWCRMOMUHR-UHFFFAOYSA-N
XLogP2.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Methyl-4-(phenylthio)butanoate
CID 12718409
Ethyl 4-(4-fluorophenyl)sulfanyl-3-oxo-butanoate
CID 49776860
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
(Phenylthio)acetic acid, cyclohexyl ester
CID 533051
(Phenylthio)acetic acid, propyl ester
CID 177292
Diethyl [2-(phenylthio)ethyl]malonate
CID 73789
Ethyl 3-oxo-4-phenylsulfanyl-butanoate
CID 11107407
Ethyl 4-(4-chlorophenylthio)-3-oxobutanoate
CID 15050275
Dimethyl 2-phenylsulfanylpropanedioate
CID 10868400

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-5-phenylsulfanylpentanoate?
The IUPAC name of ethyl 3-oxo-5-phenylsulfanylpentanoate (CID 11379762) is ethyl 3-oxo-5-phenylsulfanylpentanoate.
What is the SMILES notation for ethyl 3-oxo-5-phenylsulfanylpentanoate?
The canonical SMILES for ethyl 3-oxo-5-phenylsulfanylpentanoate is CCOC(=O)CC(=O)CCSc1ccccc1.
What is the InChIKey of ethyl 3-oxo-5-phenylsulfanylpentanoate?
The InChIKey is AVJDAWCRMOMUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-2-16-13(15)10-11(14)8-9-17-12-6-4-3-5-7-12/h3-7H,2,8-10H2,1H3.
What are the key properties of ethyl 3-oxo-5-phenylsulfanylpentanoate?
ethyl 3-oxo-5-phenylsulfanylpentanoate has a molecular weight of 252.33 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-5-phenylsulfanylpentanoate is sourced from PubChem (CID 11379762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).