methyl 2,2-dimethyl-5-oxo-5-phenylsulfanylpentanoate

C14H18O3S — CID 57307811

IUPACmethyl 2,2-dimethyl-5-oxo-5-phenylsulfanylpentanoate
SMILESCOC(=O)C(C)(C)CCC(=O)Sc1ccccc1
InChIInChI=1S/C14H18O3S/c1-14(2,13(16)17-3)10-9-12(15)18-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyRZZXOEZMKJMRAW-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.28
Rot. Bonds5

About methyl 2,2-dimethyl-5-oxo-5-phenylsulfanylpentanoate

methyl 2,2-dimethyl-5-oxo-5-phenylsulfanylpentanoate (PubChem CID 57307811) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is methyl 2,2-dimethyl-5-oxo-5-phenylsulfanylpentanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-5-oxo-5-phenylsulfanylpentanoate
PubChem CID57307811
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Namemethyl 2,2-dimethyl-5-oxo-5-phenylsulfanylpentanoate
SMILESCOC(=O)C(C)(C)CCC(=O)Sc1ccccc1
InChIInChI=1S/C14H18O3S/c1-14(2,13(16)17-3)10-9-12(15)18-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyRZZXOEZMKJMRAW-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-5-oxo-5-phenylsulfanylpentanoate?
The IUPAC name of methyl 2,2-dimethyl-5-oxo-5-phenylsulfanylpentanoate (CID 57307811) is methyl 2,2-dimethyl-5-oxo-5-phenylsulfanylpentanoate.
What is the SMILES notation for methyl 2,2-dimethyl-5-oxo-5-phenylsulfanylpentanoate?
The canonical SMILES for methyl 2,2-dimethyl-5-oxo-5-phenylsulfanylpentanoate is COC(=O)C(C)(C)CCC(=O)Sc1ccccc1.
What is the InChIKey of methyl 2,2-dimethyl-5-oxo-5-phenylsulfanylpentanoate?
The InChIKey is RZZXOEZMKJMRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-14(2,13(16)17-3)10-9-12(15)18-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-5-oxo-5-phenylsulfanylpentanoate?
methyl 2,2-dimethyl-5-oxo-5-phenylsulfanylpentanoate has a molecular weight of 266.36 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-5-oxo-5-phenylsulfanylpentanoate is sourced from PubChem (CID 57307811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).