3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid

C9H16O6S — CID 178103729

IUPAC3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid
SMILESO=C(O)CCSC1CC(O)C(O)C(CO)O1
InChIInChI=1S/C9H16O6S/c10-4-6-9(14)5(11)3-8(15-6)16-2-1-7(12)13/h5-6,8-11,14H,1-4H2,(H,12,13)
InChIKeyFKSUPGNGTCMXRF-UHFFFAOYSA-N
MW252.29 g/mol
LogP-0.98
Rot. Bonds5

About 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid

3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid (PubChem CID 178103729) has the molecular formula C9H16O6S and a molecular weight of 252.29 g/mol. Its IUPAC name is 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid
PubChem CID178103729
Molecular FormulaC9H16O6S
Molecular Weight252.29 g/mol
Exact Mass252.07
IUPAC Name3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid
SMILESO=C(O)CCSC1CC(O)C(O)C(CO)O1
InChIInChI=1S/C9H16O6S/c10-4-6-9(14)5(11)3-8(15-6)16-2-1-7(12)13/h5-6,8-11,14H,1-4H2,(H,12,13)
InChIKeyFKSUPGNGTCMXRF-UHFFFAOYSA-N
XLogP-0.98
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 7057906
(2R,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 148934060
(5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 70641511
(3R,4S)-6-hexylsulfanyloxane-2,3,4-triol
CID 175685963
(2S,3R,4S,6R)-2-(hydroxymethyl)-6-(2-hydroxyphenyl)sulfanyloxane-3,4-diol
CID 67909044
2-[(2R,3S,4R)-6-(carboxymethyl)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]acetic acid
CID 175833212
phenyl (NE)-N-[amino-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylidene]carbamate
CID 88950995
(2R,3S,4R)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 146216338
(3S,4S)-2-(hydroxymethyl)-6-methyloxane-3,4-diol
CID 89372248
(2R,3S,4R,6S)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 123765086
[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 44608559
[[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(methylamino)methylidene]-methylideneazanium
CID 123949925

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid (CID 178103729) is 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid is O=C(O)CCSC1CC(O)C(O)C(CO)O1.
What is the InChIKey of 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid?
The InChIKey is FKSUPGNGTCMXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6S/c10-4-6-9(14)5(11)3-8(15-6)16-2-1-7(12)13/h5-6,8-11,14H,1-4H2,(H,12,13).
What are the key properties of 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid?
3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid has a molecular weight of 252.29 g/mol, XLogP of -0.98, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 178103729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).