1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]ethanone

C8H14O6S — CID 141355498

IUPAC1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]ethanone
SMILESCC(=O)[C@]1(S)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H14O6S/c1-3(10)8(15)7(13)6(12)5(11)4(2-9)14-8/h4-7,9,11-13,15H,2H2,1H3/t4-,5+,6+,7-,8-/m1/s1
InChIKeyQXKRKXQDVDYBKO-DWOUCZDBSA-N
MW238.26 g/mol
LogP-2.32
Rot. Bonds2

About 1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]ethanone

1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]ethanone (PubChem CID 141355498) has the molecular formula C8H14O6S and a molecular weight of 238.26 g/mol. Its IUPAC name is 1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]ethanone
PubChem CID141355498
Molecular FormulaC8H14O6S
Molecular Weight238.26 g/mol
Exact Mass238.05
IUPAC Name1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]ethanone
SMILESCC(=O)[C@]1(S)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H14O6S/c1-3(10)8(15)7(13)6(12)5(11)4(2-9)14-8/h4-7,9,11-13,15H,2H2,1H3/t4-,5+,6+,7-,8-/m1/s1
InChIKeyQXKRKXQDVDYBKO-DWOUCZDBSA-N
XLogP-2.32
TPSA107.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 5-2.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxane-2-carboxylic acid
CID 57238682
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 140998666
[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate
CID 67642671
1-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]ethanone
CID 141190126
(5S)-6-(hydroxymethyl)-2,2-dimethyloxane-3,4,5-triol
CID 163493374
1-[(3R,4S,5R,6R)-2-bromo-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuterioethanone
CID 153298032
(2S,4S,5S)-6-(hydroxymethyl)-2-methyloxane-2,3,4,5-tetrol
CID 118591755
(3R,4S,5S,6R)-2,2-diamino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171922004
2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
CID 4627787
3-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoic acid
CID 90778889
sulfuric acid;N-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 141457173
6-(hydroxymethyl)-2-methyloxane-2,3,4,5-tetrol;methane
CID 162165595

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]ethanone?
The IUPAC name of 1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]ethanone (CID 141355498) is 1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]ethanone is CC(=O)[C@]1(S)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]ethanone?
The InChIKey is QXKRKXQDVDYBKO-DWOUCZDBSA-N. The full InChI is InChI=1S/C8H14O6S/c1-3(10)8(15)7(13)6(12)5(11)4(2-9)14-8/h4-7,9,11-13,15H,2H2,1H3/t4-,5+,6+,7-,8-/m1/s1.
What are the key properties of 1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]ethanone?
1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]ethanone has a molecular weight of 238.26 g/mol, XLogP of -2.32, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]ethanone is sourced from PubChem (CID 141355498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).