[(2S,3S,4R)-3-acetyloxy-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyran-4-yl] acetate

C16H18O5S — CID 170851485

IUPAC[(2S,3S,4R)-3-acetyloxy-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyran-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)C=CO[C@@H]1CSc1ccccc1
InChIInChI=1S/C16H18O5S/c1-11(17)20-14-8-9-19-15(16(14)21-12(2)18)10-22-13-6-4-3-5-7-13/h3-9,14-16H,10H2,1-2H3/t14-,15-,16+/m1/s1
InChIKeySSKCNYKEFWOAQG-OAGGEKHMSA-N
MW322.38 g/mol
LogP2.55
Rot. Bonds5

About [(2S,3S,4R)-3-acetyloxy-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyran-4-yl] acetate

[(2S,3S,4R)-3-acetyloxy-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyran-4-yl] acetate (PubChem CID 170851485) has the molecular formula C16H18O5S and a molecular weight of 322.38 g/mol. Its IUPAC name is [(2S,3S,4R)-3-acetyloxy-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyran-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R)-3-acetyloxy-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyran-4-yl] acetate
PubChem CID170851485
Molecular FormulaC16H18O5S
Molecular Weight322.38 g/mol
Exact Mass322.09
IUPAC Name[(2S,3S,4R)-3-acetyloxy-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyran-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)C=CO[C@@H]1CSc1ccccc1
InChIInChI=1S/C16H18O5S/c1-11(17)20-14-8-9-19-15(16(14)21-12(2)18)10-22-13-6-4-3-5-7-13/h3-9,14-16H,10H2,1-2H3/t14-,15-,16+/m1/s1
InChIKeySSKCNYKEFWOAQG-OAGGEKHMSA-N
XLogP2.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
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Npc265687
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[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 101433829
Phenyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside
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[(3R,6S)-4,5-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-3-yl] acetate
CID 135034425
[(2S,3S,4R,5S,6R)-4-acetyloxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-3-yl] acetate
CID 10993739
alpha-Acetoxyallyl phenyl sulfide
CID 13442280
[(2R,3S,5R)-3,5-diacetyloxy-6,6-bis(phenylsulfanyl)hexan-2-yl] acetate
CID 42639671
(2R,3R,4S,5R,6R)-2-(Acetoxymethyl)-6-(phenylthio)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 2728905
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl] acetate
CID 10451655
Phenyl 2,3,4,6-Tetra-O-acetyl-1-thio-|A-D-mannopyranoside
CID 10993883

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-3-acetyloxy-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyran-4-yl] acetate?
The IUPAC name of [(2S,3S,4R)-3-acetyloxy-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyran-4-yl] acetate (CID 170851485) is [(2S,3S,4R)-3-acetyloxy-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyran-4-yl] acetate.
What is the SMILES notation for [(2S,3S,4R)-3-acetyloxy-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyran-4-yl] acetate?
The canonical SMILES for [(2S,3S,4R)-3-acetyloxy-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyran-4-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)C=CO[C@@H]1CSc1ccccc1.
What is the InChIKey of [(2S,3S,4R)-3-acetyloxy-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyran-4-yl] acetate?
The InChIKey is SSKCNYKEFWOAQG-OAGGEKHMSA-N. The full InChI is InChI=1S/C16H18O5S/c1-11(17)20-14-8-9-19-15(16(14)21-12(2)18)10-22-13-6-4-3-5-7-13/h3-9,14-16H,10H2,1-2H3/t14-,15-,16+/m1/s1.
What are the key properties of [(2S,3S,4R)-3-acetyloxy-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyran-4-yl] acetate?
[(2S,3S,4R)-3-acetyloxy-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyran-4-yl] acetate has a molecular weight of 322.38 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-3-acetyloxy-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyran-4-yl] acetate is sourced from PubChem (CID 170851485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).