(3R)-3-[(1S)-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-1-hydroxyethyl]oxolan-2-one

C12H20O4S2 — CID 10803600

IUPAC(3R)-3-[(1S)-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-1-hydroxyethyl]oxolan-2-one
SMILESCC[C@]1([C@@](C)(O)[C@H]2CCOC2=O)SCCC[S@]1=O
InChIInChI=1S/C12H20O4S2/c1-3-12(17-7-4-8-18(12)15)11(2,14)9-5-6-16-10(9)13/h9,14H,3-8H2,1-2H3/t9-,11-,12-,18+/m0/s1
InChIKeyGZOFEZJTYTUWRH-RVRREKLBSA-N
MW292.42 g/mol
LogP1.29
Rot. Bonds3

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

(3R)-3-[(1S)-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-1-hydroxyethyl]oxolan-2-one (PubChem CID 10803600) has the molecular formula C12H20O4S2 and a molecular weight of 292.42 g/mol. Its IUPAC name is (3R)-3-[(1S)-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-1-hydroxyethyl]oxolan-2-one.

Molecular Properties

Compound Name(3R)-3-[(1S)-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-1-hydroxyethyl]oxolan-2-one
PubChem CID10803600
Molecular FormulaC12H20O4S2
Molecular Weight292.42 g/mol
Exact Mass292.08
IUPAC Name(3R)-3-[(1S)-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-1-hydroxyethyl]oxolan-2-one
SMILESCC[C@]1([C@@](C)(O)[C@H]2CCOC2=O)SCCC[S@]1=O
InChIInChI=1S/C12H20O4S2/c1-3-12(17-7-4-8-18(12)15)11(2,14)9-5-6-16-10(9)13/h9,14H,3-8H2,1-2H3/t9-,11-,12-,18+/m0/s1
InChIKeyGZOFEZJTYTUWRH-RVRREKLBSA-N
XLogP1.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[(1S)-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-1-hydroxyethyl]oxolan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S)-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-1-hydroxyethyl]oxolan-2-one?
The IUPAC name of (3R)-3-[(1S)-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-1-hydroxyethyl]oxolan-2-one (CID 10803600) is (3R)-3-[(1S)-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-1-hydroxyethyl]oxolan-2-one.
What is the SMILES notation for (3R)-3-[(1S)-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-1-hydroxyethyl]oxolan-2-one?
The canonical SMILES for (3R)-3-[(1S)-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-1-hydroxyethyl]oxolan-2-one is CC[C@]1([C@@](C)(O)[C@H]2CCOC2=O)SCCC[S@]1=O.
What is the InChIKey of (3R)-3-[(1S)-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-1-hydroxyethyl]oxolan-2-one?
The InChIKey is GZOFEZJTYTUWRH-RVRREKLBSA-N. The full InChI is InChI=1S/C12H20O4S2/c1-3-12(17-7-4-8-18(12)15)11(2,14)9-5-6-16-10(9)13/h9,14H,3-8H2,1-2H3/t9-,11-,12-,18+/m0/s1.
What are the key properties of (3R)-3-[(1S)-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-1-hydroxyethyl]oxolan-2-one?
(3R)-3-[(1S)-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-1-hydroxyethyl]oxolan-2-one has a molecular weight of 292.42 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S)-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-1-hydroxyethyl]oxolan-2-one is sourced from PubChem (CID 10803600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).