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

C6H12O5S — CID 55254179

IUPAC(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-sulfanylhexanal
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CS
InChIInChI=1S/C6H12O5S/c7-1-3(8)5(10)6(11)4(9)2-12/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1
InChIKeyCMAPKTMUFOTYAF-SLPGGIOYSA-N
MW196.22 g/mol
LogP-2.44
Rot. Bonds5

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

(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-sulfanylhexanal (PubChem CID 55254179) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is (2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-sulfanylhexanal.

Molecular Properties

Compound Name(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-sulfanylhexanal
PubChem CID55254179
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-sulfanylhexanal
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CS
InChIInChI=1S/C6H12O5S/c7-1-3(8)5(10)6(11)4(9)2-12/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1
InChIKeyCMAPKTMUFOTYAF-SLPGGIOYSA-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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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-sulfanylhexanal?
The IUPAC name of (2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-sulfanylhexanal (CID 55254179) is (2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-sulfanylhexanal.
What is the SMILES notation for (2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-sulfanylhexanal?
The canonical SMILES for (2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-sulfanylhexanal is O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CS.
What is the InChIKey of (2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-sulfanylhexanal?
The InChIKey is CMAPKTMUFOTYAF-SLPGGIOYSA-N. The full InChI is InChI=1S/C6H12O5S/c7-1-3(8)5(10)6(11)4(9)2-12/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1.
What are the key properties of (2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-sulfanylhexanal?
(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-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,5S)-2,3,4,5-tetrahydroxy-6-sulfanylhexanal is sourced from PubChem (CID 55254179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).