ethyl (2S,3S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate

C15H20O4S — CID 134918360

IUPACethyl (2S,3S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate
SMILESCCOC(=O)[C@@H](O)[C@@H](C(=O)Sc1ccccc1)C(C)C
InChIInChI=1S/C15H20O4S/c1-4-19-14(17)13(16)12(10(2)3)15(18)20-11-8-6-5-7-9-11/h5-10,12-13,16H,4H2,1-3H3/t12-,13-/m0/s1
InChIKeyIBKYTNGUQAFUTD-STQMWFEESA-N
MW296.39 g/mol
LogP2.50
Rot. Bonds6

About ethyl (2S,3S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate

ethyl (2S,3S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate (PubChem CID 134918360) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is ethyl (2S,3S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate
PubChem CID134918360
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Nameethyl (2S,3S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate
SMILESCCOC(=O)[C@@H](O)[C@@H](C(=O)Sc1ccccc1)C(C)C
InChIInChI=1S/C15H20O4S/c1-4-19-14(17)13(16)12(10(2)3)15(18)20-11-8-6-5-7-9-11/h5-10,12-13,16H,4H2,1-3H3/t12-,13-/m0/s1
InChIKeyIBKYTNGUQAFUTD-STQMWFEESA-N
XLogP2.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2S,3S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (2R,3S,4S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylhexanoate
CID 44185163
ethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate
CID 10859870
ethyl (2S)-2-hydroxy-4-oxo-4-phenylsulfanylbutanoate
CID 11265289
ethyl (2R,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 11460239
Ethyl 2-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate
CID 15618217
Ethyl 2-hydroxy-2-methyl-4-oxo-4-phenylsulfanylbutanoate
CID 44238489
(3R,4S,5S)-3-(benzenesulfonylmethyl)-4-hydroxy-5-methyloxolan-2-one
CID 60143515
ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxo-4-phenylsulfanylbutanoate
CID 102092208
ethyl (2S,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 102092209
ethyl (2S,3R)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate
CID 102092210
ethyl (3S,4S)-5-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate
CID 102331846
methyl (1R,2R,5R)-1-hydroxy-5-methyl-2-(phenylsulfanylmethyl)cyclohex-3-ene-1-carboxylate
CID 134832311

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate?
The IUPAC name of ethyl (2S,3S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate (CID 134918360) is ethyl (2S,3S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate.
What is the SMILES notation for ethyl (2S,3S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate?
The canonical SMILES for ethyl (2S,3S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate is CCOC(=O)[C@@H](O)[C@@H](C(=O)Sc1ccccc1)C(C)C.
What is the InChIKey of ethyl (2S,3S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate?
The InChIKey is IBKYTNGUQAFUTD-STQMWFEESA-N. The full InChI is InChI=1S/C15H20O4S/c1-4-19-14(17)13(16)12(10(2)3)15(18)20-11-8-6-5-7-9-11/h5-10,12-13,16H,4H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of ethyl (2S,3S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate?
ethyl (2S,3S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate has a molecular weight of 296.39 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate is sourced from PubChem (CID 134918360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).