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

C12H24O10S2 — CID 87514693

IUPAC(2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal
SMILESO=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](S)CO.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](S)CO
InChIInChI=1S/2C6H12O5S/c2*7-1-3(9)5(10)6(11)4(12)2-8/h2*1,3-6,8-12H,2H2/t3-,4+,5+,6+;3-,4-,5-,6-/m01/s1
InChIKeyRNSOKNSDIGFCLC-RPQBYJBYSA-N
MW392.45 g/mol
LogP-4.88
Rot. Bonds10

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

(2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal (PubChem CID 87514693) has the molecular formula C12H24O10S2 and a molecular weight of 392.45 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal
PubChem CID87514693
Molecular FormulaC12H24O10S2
Molecular Weight392.45 g/mol
Exact Mass392.08
IUPAC Name(2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal
SMILESO=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](S)CO.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](S)CO
InChIInChI=1S/2C6H12O5S/c2*7-1-3(9)5(10)6(11)4(12)2-8/h2*1,3-6,8-12H,2H2/t3-,4+,5+,6+;3-,4-,5-,6-/m01/s1
InChIKeyRNSOKNSDIGFCLC-RPQBYJBYSA-N
XLogP-4.88
TPSA195.98 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500392.45
LogP ≤ 5-4.88
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

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 (2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal?
The IUPAC name of (2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal (CID 87514693) is (2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal.
What is the SMILES notation for (2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal?
The canonical SMILES for (2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal is O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](S)CO.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](S)CO.
What is the InChIKey of (2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal?
The InChIKey is RNSOKNSDIGFCLC-RPQBYJBYSA-N. The full InChI is InChI=1S/2C6H12O5S/c2*7-1-3(9)5(10)6(11)4(12)2-8/h2*1,3-6,8-12H,2H2/t3-,4+,5+,6+;3-,4-,5-,6-/m01/s1.
What are the key properties of (2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal?
(2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal has a molecular weight of 392.45 g/mol, XLogP of -4.88, 10 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal is sourced from PubChem (CID 87514693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).