2,4,5,6-tetrahydroxy-3-sulfanylhexanal

C6H12O5S — CID 174843203

IUPAC2,4,5,6-tetrahydroxy-3-sulfanylhexanal
SMILESO=CC(O)C(S)C(O)C(O)CO
InChIInChI=1S/C6H12O5S/c7-1-3(9)5(11)6(12)4(10)2-8/h2-7,9-12H,1H2
InChIKeyCUXLKPPPVXKFET-UHFFFAOYSA-N
MW196.22 g/mol
LogP-2.44
Rot. Bonds5

About 2,4,5,6-tetrahydroxy-3-sulfanylhexanal

2,4,5,6-tetrahydroxy-3-sulfanylhexanal (PubChem CID 174843203) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is 2,4,5,6-tetrahydroxy-3-sulfanylhexanal.

Molecular Properties

Compound Name2,4,5,6-tetrahydroxy-3-sulfanylhexanal
PubChem CID174843203
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name2,4,5,6-tetrahydroxy-3-sulfanylhexanal
SMILESO=CC(O)C(S)C(O)C(O)CO
InChIInChI=1S/C6H12O5S/c7-1-3(9)5(11)6(12)4(10)2-8/h2-7,9-12H,1H2
InChIKeyCUXLKPPPVXKFET-UHFFFAOYSA-N
XLogP-2.44
TPSA97.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 5-2.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 139557023
(2S,3S,4R)-2,3,4,5-tetrahydroxy(113C)pentanal
CID 131883808
(2R,3R,4R)-2,3,4,5-tetrahydroxy(2,3,4,5-13C4)pentanal
CID 87229143
(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87648240
(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 5311110
(2S,3S,4S)-2,3,4,5-tetrahydroxy(1,2,3,4,5-13C5)pentanal
CID 155903800
(2R,3R,4R)-2,3,4,5-tetrahydroxy(1,2-13C2)pentanal
CID 101262553
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293

Frequently Asked Questions

What is the IUPAC name of 2,4,5,6-tetrahydroxy-3-sulfanylhexanal?
The IUPAC name of 2,4,5,6-tetrahydroxy-3-sulfanylhexanal (CID 174843203) is 2,4,5,6-tetrahydroxy-3-sulfanylhexanal.
What is the SMILES notation for 2,4,5,6-tetrahydroxy-3-sulfanylhexanal?
The canonical SMILES for 2,4,5,6-tetrahydroxy-3-sulfanylhexanal is O=CC(O)C(S)C(O)C(O)CO.
What is the InChIKey of 2,4,5,6-tetrahydroxy-3-sulfanylhexanal?
The InChIKey is CUXLKPPPVXKFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S/c7-1-3(9)5(11)6(12)4(10)2-8/h2-7,9-12H,1H2.
What are the key properties of 2,4,5,6-tetrahydroxy-3-sulfanylhexanal?
2,4,5,6-tetrahydroxy-3-sulfanylhexanal has a molecular weight of 196.22 g/mol, XLogP of -2.44, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,6-tetrahydroxy-3-sulfanylhexanal is sourced from PubChem (CID 174843203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).