[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-sulfanyloxan-3-yl] acetate

C11H20O3S — CID 158354110

IUPAC[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-sulfanyloxan-3-yl] acetate
SMILESCCC1O[C@H](S)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C11H20O3S/c1-5-9-6(2)7(3)10(11(15)14-9)13-8(4)12/h6-7,9-11,15H,5H2,1-4H3/t6-,7-,9?,10?,11+/m0/s1
InChIKeyGXWUUUNKNYLSEB-NEAWIJRPSA-N
MW232.34 g/mol
LogP2.26
Rot. Bonds2

About [(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-sulfanyloxan-3-yl] acetate

[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-sulfanyloxan-3-yl] acetate (PubChem CID 158354110) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is [(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-sulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-sulfanyloxan-3-yl] acetate
PubChem CID158354110
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-sulfanyloxan-3-yl] acetate
SMILESCCC1O[C@H](S)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C11H20O3S/c1-5-9-6(2)7(3)10(11(15)14-9)13-8(4)12/h6-7,9-11,15H,5H2,1-4H3/t6-,7-,9?,10?,11+/m0/s1
InChIKeyGXWUUUNKNYLSEB-NEAWIJRPSA-N
XLogP2.26
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-amino-6-ethyl-4,5-dimethyloxan-3-yl) acetate
CID 158170533
[(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate
CID 121295685
[(3R,4S,5S,6R)-3-acetyloxy-2-bromo-6-ethyl-5-methyloxan-4-yl] acetate
CID 157456207
[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate
CID 90364742
(6-ethyl-3-(18F)fluoro-4,5-dimethyloxan-2-yl) acetate
CID 71289777
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate
CID 91464161
[(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate
CID 67967713
[(3S,4S,5R,6R)-4-carbamoyloxy-6-ethyl-2-hydroxy-5-methyloxan-3-yl] acetate
CID 118894761
[(2R,3R,4R)-2-ethyl-6-hydroxy-3-methyloxan-4-yl] acetate
CID 134194797
[(2R,4S,5S)-6-ethyl-2-[2-(2-hydroxyethyldisulfanyl)ethoxy]-4,5-dimethyloxan-3-yl] acetate
CID 130327848
[(2S,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 12047165
[(3R,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 155816250

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-sulfanyloxan-3-yl] acetate?
The IUPAC name of [(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-sulfanyloxan-3-yl] acetate (CID 158354110) is [(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-sulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-sulfanyloxan-3-yl] acetate?
The canonical SMILES for [(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-sulfanyloxan-3-yl] acetate is CCC1O[C@H](S)C(OC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-sulfanyloxan-3-yl] acetate?
The InChIKey is GXWUUUNKNYLSEB-NEAWIJRPSA-N. The full InChI is InChI=1S/C11H20O3S/c1-5-9-6(2)7(3)10(11(15)14-9)13-8(4)12/h6-7,9-11,15H,5H2,1-4H3/t6-,7-,9?,10?,11+/m0/s1.
What are the key properties of [(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-sulfanyloxan-3-yl] acetate?
[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-sulfanyloxan-3-yl] acetate has a molecular weight of 232.34 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-sulfanyloxan-3-yl] acetate is sourced from PubChem (CID 158354110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).