ethane;ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate

C15H30O4S2 — CID 10712083

IUPACethane;ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate
SMILESCC.CCOC(=O)C[C@](O)(CC)[C@]1(CC)SCCC[S@@]1=O
InChIInChI=1S/C13H24O4S2.C2H6/c1-4-12(15,10-11(14)17-6-3)13(5-2)18-8-7-9-19(13)16;1-2/h15H,4-10H2,1-3H3;1-2H3/t12-,13-,19+;/m1./s1
InChIKeyDGPQWBWKLQMUCT-LZNSSFOYSA-N
MW338.54 g/mol
LogP3.10
Rot. Bonds6

About ethane;ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate

ethane;ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate (PubChem CID 10712083) has the molecular formula C15H30O4S2 and a molecular weight of 338.54 g/mol. Its IUPAC name is ethane;ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate.

Molecular Properties

Compound Nameethane;ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate
PubChem CID10712083
Molecular FormulaC15H30O4S2
Molecular Weight338.54 g/mol
Exact Mass338.16
IUPAC Nameethane;ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate
SMILESCC.CCOC(=O)C[C@](O)(CC)[C@]1(CC)SCCC[S@@]1=O
InChIInChI=1S/C13H24O4S2.C2H6/c1-4-12(15,10-11(14)17-6-3)13(5-2)18-8-7-9-19(13)16;1-2/h15H,4-10H2,1-3H3;1-2H3/t12-,13-,19+;/m1./s1
InChIKeyDGPQWBWKLQMUCT-LZNSSFOYSA-N
XLogP3.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.54
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethane;ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate with MolForge

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Related Compounds

ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylbutanoate
CID 10566780
Ethyl 2,2-difluoro-2-(3-hydroxy-1,1-dioxothian-3-yl)acetate
CID 63923475
Ethyl 2-fluoro-2-(3-hydroxy-1,1-dioxothian-3-yl)acetate
CID 79366184
Ethyl 2-fluoro-2-(3-hydroxythian-3-yl)acetate
CID 79367005
Ethyl 2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate
CID 79951279
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

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate?
The IUPAC name of ethane;ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate (CID 10712083) is ethane;ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate.
What is the SMILES notation for ethane;ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate?
The canonical SMILES for ethane;ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate is CC.CCOC(=O)C[C@](O)(CC)[C@]1(CC)SCCC[S@@]1=O.
What is the InChIKey of ethane;ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate?
The InChIKey is DGPQWBWKLQMUCT-LZNSSFOYSA-N. The full InChI is InChI=1S/C13H24O4S2.C2H6/c1-4-12(15,10-11(14)17-6-3)13(5-2)18-8-7-9-19(13)16;1-2/h15H,4-10H2,1-3H3;1-2H3/t12-,13-,19+;/m1./s1.
What are the key properties of ethane;ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate?
ethane;ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate has a molecular weight of 338.54 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate is sourced from PubChem (CID 10712083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).