(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-one

C12H14O5S — CID 123536630

IUPAC(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-one
SMILESO=C1C(O)[C@H](O)C(CO)O[C@H]1Sc1ccccc1
InChIInChI=1S/C12H14O5S/c13-6-8-9(14)10(15)11(16)12(17-8)18-7-4-2-1-3-5-7/h1-5,8-10,12-15H,6H2/t8?,9-,10?,12+/m1/s1
InChIKeySVNRFKSWWHAYEO-MAGXCGIYSA-N
MW270.31 g/mol
LogP-0.21
Rot. Bonds3

About (2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-one

(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-one (PubChem CID 123536630) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is (2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-one.

Molecular Properties

Compound Name(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-one
PubChem CID123536630
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Name(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-one
SMILESO=C1C(O)[C@H](O)C(CO)O[C@H]1Sc1ccccc1
InChIInChI=1S/C12H14O5S/c13-6-8-9(14)10(15)11(16)12(17-8)18-7-4-2-1-3-5-7/h1-5,8-10,12-15H,6H2/t8?,9-,10?,12+/m1/s1
InChIKeySVNRFKSWWHAYEO-MAGXCGIYSA-N
XLogP-0.21
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4R)-2-(hydroxymethyl)-5-phenylsulfanyloxolane-3,4-diol
CID 54042822
(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 11140243
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 22879779
(3S,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 70671710
[(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate
CID 15756159
(2R,3R,4S,5R,6S)-2-ethyl-4-fluoro-6-phenylsulfanyloxane-3,5-diol;(2R,3R,4S,5R,6S)-4-fluoro-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol
CID 167531782
(2R,3S,4R,5S,6R)-4,5-diazido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol
CID 54577685
(2R,3S,4R,5R)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 15343435
(3aS,4R,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 11120535
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
(3R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenoxyoxan-4-one
CID 118285747
(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71725197

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-one?
The IUPAC name of (2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-one (CID 123536630) is (2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-one.
What is the SMILES notation for (2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-one?
The canonical SMILES for (2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-one is O=C1C(O)[C@H](O)C(CO)O[C@H]1Sc1ccccc1.
What is the InChIKey of (2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-one?
The InChIKey is SVNRFKSWWHAYEO-MAGXCGIYSA-N. The full InChI is InChI=1S/C12H14O5S/c13-6-8-9(14)10(15)11(16)12(17-8)18-7-4-2-1-3-5-7/h1-5,8-10,12-15H,6H2/t8?,9-,10?,12+/m1/s1.
What are the key properties of (2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-one?
(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-one has a molecular weight of 270.31 g/mol, XLogP of -0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-one is sourced from PubChem (CID 123536630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).