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

C12H22O4S2 — CID 10589916

IUPACethyl (3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxybutanoate
SMILESCCOC(=O)C[C@@](C)(O)[C@@]1(CC)SCCC[S@]1=O
InChIInChI=1S/C12H22O4S2/c1-4-12(17-7-6-8-18(12)15)11(3,14)9-10(13)16-5-2/h14H,4-9H2,1-3H3/t11-,12+,18-/m1/s1
InChIKeyIPLZHCLAASDPKF-FTLABTOESA-N
MW294.44 g/mol
LogP1.68
Rot. Bonds5

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

ethyl (3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxybutanoate (PubChem CID 10589916) has the molecular formula C12H22O4S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is ethyl (3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxybutanoate
PubChem CID10589916
Molecular FormulaC12H22O4S2
Molecular Weight294.44 g/mol
Exact Mass294.10
IUPAC Nameethyl (3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxybutanoate
SMILESCCOC(=O)C[C@@](C)(O)[C@@]1(CC)SCCC[S@]1=O
InChIInChI=1S/C12H22O4S2/c1-4-12(17-7-6-8-18(12)15)11(3,14)9-10(13)16-5-2/h14H,4-9H2,1-3H3/t11-,12+,18-/m1/s1
InChIKeyIPLZHCLAASDPKF-FTLABTOESA-N
XLogP1.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxybutanoate?
The IUPAC name of ethyl (3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxybutanoate (CID 10589916) is ethyl (3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxybutanoate.
What is the SMILES notation for ethyl (3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxybutanoate?
The canonical SMILES for ethyl (3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxybutanoate is CCOC(=O)C[C@@](C)(O)[C@@]1(CC)SCCC[S@]1=O.
What is the InChIKey of ethyl (3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxybutanoate?
The InChIKey is IPLZHCLAASDPKF-FTLABTOESA-N. The full InChI is InChI=1S/C12H22O4S2/c1-4-12(17-7-6-8-18(12)15)11(3,14)9-10(13)16-5-2/h14H,4-9H2,1-3H3/t11-,12+,18-/m1/s1.
What are the key properties of ethyl (3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxybutanoate?
ethyl (3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxybutanoate has a molecular weight of 294.44 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxybutanoate is sourced from PubChem (CID 10589916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).