methyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate

C12H22O4S — CID 100958224

IUPACmethyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate
SMILESCCSC(=O)[C@@H](CC(C)C)[C@](C)(O)C(=O)OC
InChIInChI=1S/C12H22O4S/c1-6-17-10(13)9(7-8(2)3)12(4,15)11(14)16-5/h8-9,15H,6-7H2,1-5H3/t9-,12+/m1/s1
InChIKeyAYEBXAAJQUUCDY-SKDRFNHKSA-N
MW262.37 g/mol
LogP1.85
Rot. Bonds6

About methyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate

methyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate (PubChem CID 100958224) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is methyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate
PubChem CID100958224
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Namemethyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate
SMILESCCSC(=O)[C@@H](CC(C)C)[C@](C)(O)C(=O)OC
InChIInChI=1S/C12H22O4S/c1-6-17-10(13)9(7-8(2)3)12(4,15)11(14)16-5/h8-9,15H,6-7H2,1-5H3/t9-,12+/m1/s1
InChIKeyAYEBXAAJQUUCDY-SKDRFNHKSA-N
XLogP1.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate 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

methyl (2S)-4-ethylsulfanyl-2-hydroxy-4-oxo-2-propan-2-ylbutanoate
CID 15626370
methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
CID 100958218
methyl (2S,3R)-4-ethylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
CID 100958219
ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-5-methylhexanoate
CID 101214568
methyl (2S,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate
CID 134930714
methyl (2S,3S)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate
CID 134931363
methyl (2S,3R)-3-ethylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate
CID 134931365
methyl (2R)-2-[(2S)-1-ethylsulfanyl-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanoate
CID 134931699
methyl (2R,3S)-4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxo-2-propan-2-ylbutanoate
CID 134931700
methyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate
CID 134995474
methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxo-2-propan-2-ylbutanoate
CID 134995771
methyl (2S)-2-[(2S)-1-ethylsulfanyl-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanoate
CID 134995920

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate?
The IUPAC name of methyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate (CID 100958224) is methyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate.
What is the SMILES notation for methyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate?
The canonical SMILES for methyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate is CCSC(=O)[C@@H](CC(C)C)[C@](C)(O)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate?
The InChIKey is AYEBXAAJQUUCDY-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H22O4S/c1-6-17-10(13)9(7-8(2)3)12(4,15)11(14)16-5/h8-9,15H,6-7H2,1-5H3/t9-,12+/m1/s1.
What are the key properties of methyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate?
methyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate has a molecular weight of 262.37 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate is sourced from PubChem (CID 100958224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).