methyl (3R)-5-benzylsulfanyl-3-methyl-5-oxopentanoate

C14H18O3S — CID 71813057

IUPACmethyl (3R)-5-benzylsulfanyl-3-methyl-5-oxopentanoate
SMILESCOC(=O)C[C@@H](C)CC(=O)SCc1ccccc1
InChIInChI=1S/C14H18O3S/c1-11(8-13(15)17-2)9-14(16)18-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3/t11-/m1/s1
InChIKeyGHHNVKRJGOLUJC-LLVKDONJSA-N
MW266.36 g/mol
LogP3.04
Rot. Bonds6

About methyl (3R)-5-benzylsulfanyl-3-methyl-5-oxopentanoate

methyl (3R)-5-benzylsulfanyl-3-methyl-5-oxopentanoate (PubChem CID 71813057) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is methyl (3R)-5-benzylsulfanyl-3-methyl-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (3R)-5-benzylsulfanyl-3-methyl-5-oxopentanoate
PubChem CID71813057
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Namemethyl (3R)-5-benzylsulfanyl-3-methyl-5-oxopentanoate
SMILESCOC(=O)C[C@@H](C)CC(=O)SCc1ccccc1
InChIInChI=1S/C14H18O3S/c1-11(8-13(15)17-2)9-14(16)18-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3/t11-/m1/s1
InChIKeyGHHNVKRJGOLUJC-LLVKDONJSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3R)-5-benzylsulfanyl-3-methyl-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-5-benzylsulfanyl-3-methyl-5-oxopentanoate?
The IUPAC name of methyl (3R)-5-benzylsulfanyl-3-methyl-5-oxopentanoate (CID 71813057) is methyl (3R)-5-benzylsulfanyl-3-methyl-5-oxopentanoate.
What is the SMILES notation for methyl (3R)-5-benzylsulfanyl-3-methyl-5-oxopentanoate?
The canonical SMILES for methyl (3R)-5-benzylsulfanyl-3-methyl-5-oxopentanoate is COC(=O)C[C@@H](C)CC(=O)SCc1ccccc1.
What is the InChIKey of methyl (3R)-5-benzylsulfanyl-3-methyl-5-oxopentanoate?
The InChIKey is GHHNVKRJGOLUJC-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18O3S/c1-11(8-13(15)17-2)9-14(16)18-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl (3R)-5-benzylsulfanyl-3-methyl-5-oxopentanoate?
methyl (3R)-5-benzylsulfanyl-3-methyl-5-oxopentanoate has a molecular weight of 266.36 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-5-benzylsulfanyl-3-methyl-5-oxopentanoate is sourced from PubChem (CID 71813057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).