(2R,3S,4R)-3,5-dihydroxy-2-methoxy-4-sulfanylpentanal

C6H12O4S — CID 138609322

IUPAC(2R,3S,4R)-3,5-dihydroxy-2-methoxy-4-sulfanylpentanal
SMILESCO[C@@H](C=O)[C@H](O)[C@H](S)CO
InChIInChI=1S/C6H12O4S/c1-10-4(2-7)6(9)5(11)3-8/h2,4-6,8-9,11H,3H2,1H3/t4-,5+,6-/m0/s1
InChIKeyDVOWKAHTHPWXEL-JKUQZMGJSA-N
MW180.22 g/mol
LogP-1.15
Rot. Bonds5

About (2R,3S,4R)-3,5-dihydroxy-2-methoxy-4-sulfanylpentanal

(2R,3S,4R)-3,5-dihydroxy-2-methoxy-4-sulfanylpentanal (PubChem CID 138609322) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is (2R,3S,4R)-3,5-dihydroxy-2-methoxy-4-sulfanylpentanal.

Molecular Properties

Compound Name(2R,3S,4R)-3,5-dihydroxy-2-methoxy-4-sulfanylpentanal
PubChem CID138609322
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name(2R,3S,4R)-3,5-dihydroxy-2-methoxy-4-sulfanylpentanal
SMILESCO[C@@H](C=O)[C@H](O)[C@H](S)CO
InChIInChI=1S/C6H12O4S/c1-10-4(2-7)6(9)5(11)3-8/h2,4-6,8-9,11H,3H2,1H3/t4-,5+,6-/m0/s1
InChIKeyDVOWKAHTHPWXEL-JKUQZMGJSA-N
XLogP-1.15
TPSA66.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3S,4R)-3,5-dihydroxy-2-methoxy-4-sulfanylpentanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4S,5S)-2,4,6-trihydroxy-3-methoxy-5-sulfanylhexanal
CID 87370458
3,5,6-trihydroxy-2,4-dimethoxyhexanal
CID 14259031
(2R,3R,4S)-3,4-dihydroxy-2-methoxy-5-sulfanylpentanal
CID 154998367
(2R,3R,4R,5R)-4-fluoro-3,5,6-trihydroxy-2-methoxyhexanal
CID 87895120
(2S,3R,4S,5R)-2,3,4-trihydroxy-5-methoxy-6-oxohexanoic acid
CID 87205204
5-hydroxy-2,3,4-trimethoxypentanal
CID 14194048
4-hydroxy-2-methoxy-3-(1-oxopropan-2-yloxy)butanal
CID 158754105
(2S,3R,4R,5S)-5-hydroxy-2,3,4-trimethoxyhexanal
CID 22875615
(2R,3S)-2-methoxy-3-methylpentanal
CID 124636649
(2R,3S,4R)-2,4,5-trihydroxy-3-methoxypentanal
CID 21126151
(2S,3R,4S,5S)-5-sulfanylhexane-1,2,3,4,6-pentol
CID 87766833
3,4,5,6-tetrahydroxy-2-sulfanylhexanal
CID 174770930

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3,5-dihydroxy-2-methoxy-4-sulfanylpentanal?
The IUPAC name of (2R,3S,4R)-3,5-dihydroxy-2-methoxy-4-sulfanylpentanal (CID 138609322) is (2R,3S,4R)-3,5-dihydroxy-2-methoxy-4-sulfanylpentanal.
What is the SMILES notation for (2R,3S,4R)-3,5-dihydroxy-2-methoxy-4-sulfanylpentanal?
The canonical SMILES for (2R,3S,4R)-3,5-dihydroxy-2-methoxy-4-sulfanylpentanal is CO[C@@H](C=O)[C@H](O)[C@H](S)CO.
What is the InChIKey of (2R,3S,4R)-3,5-dihydroxy-2-methoxy-4-sulfanylpentanal?
The InChIKey is DVOWKAHTHPWXEL-JKUQZMGJSA-N. The full InChI is InChI=1S/C6H12O4S/c1-10-4(2-7)6(9)5(11)3-8/h2,4-6,8-9,11H,3H2,1H3/t4-,5+,6-/m0/s1.
What are the key properties of (2R,3S,4R)-3,5-dihydroxy-2-methoxy-4-sulfanylpentanal?
(2R,3S,4R)-3,5-dihydroxy-2-methoxy-4-sulfanylpentanal has a molecular weight of 180.22 g/mol, XLogP of -1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3,5-dihydroxy-2-methoxy-4-sulfanylpentanal is sourced from PubChem (CID 138609322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).