methyl (2S,4R)-5-benzylsulfanyl-2,4-dimethyl-5-oxopentanoate

C15H20O3S — CID 135054061

IUPACmethyl (2S,4R)-5-benzylsulfanyl-2,4-dimethyl-5-oxopentanoate
SMILESCOC(=O)[C@@H](C)C[C@@H](C)C(=O)SCc1ccccc1
InChIInChI=1S/C15H20O3S/c1-11(14(16)18-3)9-12(2)15(17)19-10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3/t11-,12+/m0/s1
InChIKeyUIYWSYRRPNJOFU-NWDGAFQWSA-N
MW280.39 g/mol
LogP3.28
Rot. Bonds6

About methyl (2S,4R)-5-benzylsulfanyl-2,4-dimethyl-5-oxopentanoate

methyl (2S,4R)-5-benzylsulfanyl-2,4-dimethyl-5-oxopentanoate (PubChem CID 135054061) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is methyl (2S,4R)-5-benzylsulfanyl-2,4-dimethyl-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S,4R)-5-benzylsulfanyl-2,4-dimethyl-5-oxopentanoate
PubChem CID135054061
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Namemethyl (2S,4R)-5-benzylsulfanyl-2,4-dimethyl-5-oxopentanoate
SMILESCOC(=O)[C@@H](C)C[C@@H](C)C(=O)SCc1ccccc1
InChIInChI=1S/C15H20O3S/c1-11(14(16)18-3)9-12(2)15(17)19-10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3/t11-,12+/m0/s1
InChIKeyUIYWSYRRPNJOFU-NWDGAFQWSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
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 (2S,4R)-5-benzylsulfanyl-2,4-dimethyl-5-oxopentanoate?
The IUPAC name of methyl (2S,4R)-5-benzylsulfanyl-2,4-dimethyl-5-oxopentanoate (CID 135054061) is methyl (2S,4R)-5-benzylsulfanyl-2,4-dimethyl-5-oxopentanoate.
What is the SMILES notation for methyl (2S,4R)-5-benzylsulfanyl-2,4-dimethyl-5-oxopentanoate?
The canonical SMILES for methyl (2S,4R)-5-benzylsulfanyl-2,4-dimethyl-5-oxopentanoate is COC(=O)[C@@H](C)C[C@@H](C)C(=O)SCc1ccccc1.
What is the InChIKey of methyl (2S,4R)-5-benzylsulfanyl-2,4-dimethyl-5-oxopentanoate?
The InChIKey is UIYWSYRRPNJOFU-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H20O3S/c1-11(14(16)18-3)9-12(2)15(17)19-10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of methyl (2S,4R)-5-benzylsulfanyl-2,4-dimethyl-5-oxopentanoate?
methyl (2S,4R)-5-benzylsulfanyl-2,4-dimethyl-5-oxopentanoate has a molecular weight of 280.39 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-5-benzylsulfanyl-2,4-dimethyl-5-oxopentanoate is sourced from PubChem (CID 135054061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).