ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylbutanoate

C13H24O4S2 — CID 10566780

IUPACethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylbutanoate
SMILESCCOC(=O)[C@@H](C)[C@@](C)(O)[C@]1(CC)SCCC[S@]1=O
InChIInChI=1S/C13H24O4S2/c1-5-13(18-8-7-9-19(13)16)12(4,15)10(3)11(14)17-6-2/h10,15H,5-9H2,1-4H3/t10-,12-,13-,19-/m1/s1
InChIKeyTXMLICOHTKUCSS-CZSWHFQBSA-N
MW308.47 g/mol
LogP1.93
Rot. Bonds5

About ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylbutanoate

ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylbutanoate (PubChem CID 10566780) has the molecular formula C13H24O4S2 and a molecular weight of 308.47 g/mol. Its IUPAC name is ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylbutanoate
PubChem CID10566780
Molecular FormulaC13H24O4S2
Molecular Weight308.47 g/mol
Exact Mass308.11
IUPAC Nameethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylbutanoate
SMILESCCOC(=O)[C@@H](C)[C@@](C)(O)[C@]1(CC)SCCC[S@]1=O
InChIInChI=1S/C13H24O4S2/c1-5-13(18-8-7-9-19(13)16)12(4,15)10(3)11(14)17-6-2/h10,15H,5-9H2,1-4H3/t10-,12-,13-,19-/m1/s1
InChIKeyTXMLICOHTKUCSS-CZSWHFQBSA-N
XLogP1.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylbutanoate 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 2-fluoro-2-(3-hydroxy-1,1-dioxothian-3-yl)acetate
CID 79366184
Methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate
CID 123164565
ethyl (3R)-3-hydroxy-3-[(1R,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate
CID 10493032
methyl (2S,3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate
CID 10518905
ethyl (3R)-3-hydroxy-3-[(1R,2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate
CID 10588846
(3R)-3-[(1S)-1-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-1-hydroxyethyl]oxolan-2-one
CID 10589752
ethyl (3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxybutanoate
CID 10589916
ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate
CID 10591962
ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxybutanoate
CID 10637579
ethyl (2S,3R)-3-hydroxy-2-methyl-3-[(1R,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate
CID 10661484
(3R)-3-[(1S)-1-hydroxy-1-[(1R,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]ethyl]oxolan-2-one
CID 10684015
(3R)-3-[(1S)-1-hydroxy-1-[(1R,2S)-2-methyl-1-oxo-1,3-dithian-2-yl]ethyl]oxolan-2-one
CID 10684016

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylbutanoate?
The IUPAC name of ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylbutanoate (CID 10566780) is ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylbutanoate.
What is the SMILES notation for ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylbutanoate?
The canonical SMILES for ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylbutanoate is CCOC(=O)[C@@H](C)[C@@](C)(O)[C@]1(CC)SCCC[S@]1=O.
What is the InChIKey of ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylbutanoate?
The InChIKey is TXMLICOHTKUCSS-CZSWHFQBSA-N. The full InChI is InChI=1S/C13H24O4S2/c1-5-13(18-8-7-9-19(13)16)12(4,15)10(3)11(14)17-6-2/h10,15H,5-9H2,1-4H3/t10-,12-,13-,19-/m1/s1.
What are the key properties of ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylbutanoate?
ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylbutanoate has a molecular weight of 308.47 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylbutanoate is sourced from PubChem (CID 10566780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).