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

C8H14O7S — CID 141190126

IUPAC1-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]ethanone
SMILESCC(=O)[C@@]1(O)[C@@H](O)[C@H](O)[C@@H](CO)OC1(O)S
InChIInChI=1S/C8H14O7S/c1-3(10)7(13)6(12)5(11)4(2-9)15-8(7,14)16/h4-6,9,11-14,16H,2H2,1H3/t4-,5-,6+,7-,8?/m1/s1
InChIKeyHHPKRPIIGUTTKK-KEWYIRBNSA-N
MW254.26 g/mol
LogP-3.00
Rot. Bonds2

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

1-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]ethanone (PubChem CID 141190126) has the molecular formula C8H14O7S and a molecular weight of 254.26 g/mol. Its IUPAC name is 1-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]ethanone
PubChem CID141190126
Molecular FormulaC8H14O7S
Molecular Weight254.26 g/mol
Exact Mass254.05
IUPAC Name1-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]ethanone
SMILESCC(=O)[C@@]1(O)[C@@H](O)[C@H](O)[C@@H](CO)OC1(O)S
InChIInChI=1S/C8H14O7S/c1-3(10)7(13)6(12)5(11)4(2-9)15-8(7,14)16/h4-6,9,11-14,16H,2H2,1H3/t4-,5-,6+,7-,8?/m1/s1
InChIKeyHHPKRPIIGUTTKK-KEWYIRBNSA-N
XLogP-3.00
TPSA127.45 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.26
LogP ≤ 5-3.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]ethanone with MolForge

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Related Compounds

1-[(3R,4S,5S,6R)-2-bromo-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone
CID 141213691
1-[(2R,3R,4S,5S,6R)-3-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 140653624
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 140998666
1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]ethanone
CID 141355498
(2S,4R,5R)-5-(hydroxymethyl)-2-methyloxolane-2,3,4-triol
CID 57267196
(2R,3S,4S,4aR,6S,7R,8R,8aS)-2,6-bis(hydroxymethyl)-2,3,4,6,7,8-hexahydropyrano[3,2-b]pyran-3,4,4a,7,8,8a-hexol
CID 11529514
[(2S,3S,4S,5S,6R)-2,3-diacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 54299444
[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate
CID 67642671
(2R,3R,4S,5R)-2-fluoro-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 150112365
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol
CID 174522323
(3R,4S,5S,6R)-2-(dimethylamino)-6-(hydroxymethyl)-3-iodooxane-2,3,4,5-tetrol
CID 172553335
(3R,4S,5S,6R)-2-ethoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 121362213

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]ethanone?
The IUPAC name of 1-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]ethanone (CID 141190126) is 1-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]ethanone.
What is the SMILES notation for 1-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]ethanone?
The canonical SMILES for 1-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]ethanone is CC(=O)[C@@]1(O)[C@@H](O)[C@H](O)[C@@H](CO)OC1(O)S.
What is the InChIKey of 1-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]ethanone?
The InChIKey is HHPKRPIIGUTTKK-KEWYIRBNSA-N. The full InChI is InChI=1S/C8H14O7S/c1-3(10)7(13)6(12)5(11)4(2-9)15-8(7,14)16/h4-6,9,11-14,16H,2H2,1H3/t4-,5-,6+,7-,8?/m1/s1.
What are the key properties of 1-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]ethanone?
1-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]ethanone has a molecular weight of 254.26 g/mol, XLogP of -3.00, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]ethanone is sourced from PubChem (CID 141190126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).