(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-sulfanylhexanal

C6H12O5S — CID 141473442

IUPAC(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-sulfanylhexanal
SMILESO=C[C@H](S)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O5S/c7-1-3(9)5(10)6(11)4(12)2-8/h2-7,9-12H,1H2/t3-,4+,5+,6-/m1/s1
InChIKeyNXVOOAZKRKCYIV-DPYQTVNSSA-N
MW196.22 g/mol
LogP-2.44
Rot. Bonds5

About (2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-sulfanylhexanal

(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-sulfanylhexanal (PubChem CID 141473442) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-sulfanylhexanal.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-sulfanylhexanal
PubChem CID141473442
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-sulfanylhexanal
SMILESO=C[C@H](S)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O5S/c7-1-3(9)5(10)6(11)4(12)2-8/h2-7,9-12H,1H2/t3-,4+,5+,6-/m1/s1
InChIKeyNXVOOAZKRKCYIV-DPYQTVNSSA-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

3,4,5,6-tetrahydroxy-2-sulfanylhexanal
CID 174770930
formic acid;hexane-1,2,3,4,5,6-hexol
CID 139544091
(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
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
2,4,5,6-tetrahydroxy-3-sulfanylhexanal
CID 174843203
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;bis((2R,3S,4R)-2,3,4,5-tetrahydroxypentanal)
CID 57347809
alumane;2,3,4,5,6-pentahydroxyhexanal
CID 174945571
(2S,3R,4S,5S)-2,3,4,5,6,7-hexahydroxyheptanal
CID 146272392

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-sulfanylhexanal?
The IUPAC name of (2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-sulfanylhexanal (CID 141473442) is (2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-sulfanylhexanal.
What is the SMILES notation for (2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-sulfanylhexanal?
The canonical SMILES for (2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-sulfanylhexanal is O=C[C@H](S)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-sulfanylhexanal?
The InChIKey is NXVOOAZKRKCYIV-DPYQTVNSSA-N. The full InChI is InChI=1S/C6H12O5S/c7-1-3(9)5(10)6(11)4(12)2-8/h2-7,9-12H,1H2/t3-,4+,5+,6-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-sulfanylhexanal?
(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-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 (2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-sulfanylhexanal is sourced from PubChem (CID 141473442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).