(2S,3R,4R)-2,3,4-trihydroxy-5-methylsulfanylpentanal

C6H12O4S — CID 3036663

IUPAC(2S,3R,4R)-2,3,4-trihydroxy-5-methylsulfanylpentanal
SMILESCSC[C@H](O)[C@H](O)[C@H](O)C=O
InChIInChI=1S/C6H12O4S/c1-11-3-5(9)6(10)4(8)2-7/h2,4-6,8-10H,3H2,1H3/t4-,5+,6-/m1/s1
InChIKeyACWASDPGAVYCNI-NGJCXOISSA-N
MW180.22 g/mol
LogP-1.37
Rot. Bonds5

About (2S,3R,4R)-2,3,4-trihydroxy-5-methylsulfanylpentanal

(2S,3R,4R)-2,3,4-trihydroxy-5-methylsulfanylpentanal (PubChem CID 3036663) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is (2S,3R,4R)-2,3,4-trihydroxy-5-methylsulfanylpentanal.

Molecular Properties

Compound Name(2S,3R,4R)-2,3,4-trihydroxy-5-methylsulfanylpentanal
PubChem CID3036663
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name(2S,3R,4R)-2,3,4-trihydroxy-5-methylsulfanylpentanal
SMILESCSC[C@H](O)[C@H](O)[C@H](O)C=O
InChIInChI=1S/C6H12O4S/c1-11-3-5(9)6(10)4(8)2-7/h2,4-6,8-10H,3H2,1H3/t4-,5+,6-/m1/s1
InChIKeyACWASDPGAVYCNI-NGJCXOISSA-N
XLogP-1.37
TPSA77.76 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 ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2,3,4-trihydroxy-5-methylsulfanylpentanal?
The IUPAC name of (2S,3R,4R)-2,3,4-trihydroxy-5-methylsulfanylpentanal (CID 3036663) is (2S,3R,4R)-2,3,4-trihydroxy-5-methylsulfanylpentanal.
What is the SMILES notation for (2S,3R,4R)-2,3,4-trihydroxy-5-methylsulfanylpentanal?
The canonical SMILES for (2S,3R,4R)-2,3,4-trihydroxy-5-methylsulfanylpentanal is CSC[C@H](O)[C@H](O)[C@H](O)C=O.
What is the InChIKey of (2S,3R,4R)-2,3,4-trihydroxy-5-methylsulfanylpentanal?
The InChIKey is ACWASDPGAVYCNI-NGJCXOISSA-N. The full InChI is InChI=1S/C6H12O4S/c1-11-3-5(9)6(10)4(8)2-7/h2,4-6,8-10H,3H2,1H3/t4-,5+,6-/m1/s1.
What are the key properties of (2S,3R,4R)-2,3,4-trihydroxy-5-methylsulfanylpentanal?
(2S,3R,4R)-2,3,4-trihydroxy-5-methylsulfanylpentanal has a molecular weight of 180.22 g/mol, XLogP of -1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2,3,4-trihydroxy-5-methylsulfanylpentanal is sourced from PubChem (CID 3036663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).