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

C6H12O4S — CID 154998367

IUPAC(2R,3R,4S)-3,4-dihydroxy-2-methoxy-5-sulfanylpentanal
SMILESCO[C@@H](C=O)[C@H](O)[C@H](O)CS
InChIInChI=1S/C6H12O4S/c1-10-5(2-7)6(9)4(8)3-11/h2,4-6,8-9,11H,3H2,1H3/t4-,5+,6-/m1/s1
InChIKeyMIZTVEOVFCGXDB-NGJCXOISSA-N
MW180.22 g/mol
LogP-1.15
Rot. Bonds5

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

(2R,3R,4S)-3,4-dihydroxy-2-methoxy-5-sulfanylpentanal (PubChem CID 154998367) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is (2R,3R,4S)-3,4-dihydroxy-2-methoxy-5-sulfanylpentanal.

Molecular Properties

Compound Name(2R,3R,4S)-3,4-dihydroxy-2-methoxy-5-sulfanylpentanal
PubChem CID154998367
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name(2R,3R,4S)-3,4-dihydroxy-2-methoxy-5-sulfanylpentanal
SMILESCO[C@@H](C=O)[C@H](O)[C@H](O)CS
InChIInChI=1S/C6H12O4S/c1-10-5(2-7)6(9)4(8)3-11/h2,4-6,8-9,11H,3H2,1H3/t4-,5+,6-/m1/s1
InChIKeyMIZTVEOVFCGXDB-NGJCXOISSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3,4-dihydroxy-2-methoxy-5-sulfanylpentanal?
The IUPAC name of (2R,3R,4S)-3,4-dihydroxy-2-methoxy-5-sulfanylpentanal (CID 154998367) is (2R,3R,4S)-3,4-dihydroxy-2-methoxy-5-sulfanylpentanal.
What is the SMILES notation for (2R,3R,4S)-3,4-dihydroxy-2-methoxy-5-sulfanylpentanal?
The canonical SMILES for (2R,3R,4S)-3,4-dihydroxy-2-methoxy-5-sulfanylpentanal is CO[C@@H](C=O)[C@H](O)[C@H](O)CS.
What is the InChIKey of (2R,3R,4S)-3,4-dihydroxy-2-methoxy-5-sulfanylpentanal?
The InChIKey is MIZTVEOVFCGXDB-NGJCXOISSA-N. The full InChI is InChI=1S/C6H12O4S/c1-10-5(2-7)6(9)4(8)3-11/h2,4-6,8-9,11H,3H2,1H3/t4-,5+,6-/m1/s1.
What are the key properties of (2R,3R,4S)-3,4-dihydroxy-2-methoxy-5-sulfanylpentanal?
(2R,3R,4S)-3,4-dihydroxy-2-methoxy-5-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,3R,4S)-3,4-dihydroxy-2-methoxy-5-sulfanylpentanal is sourced from PubChem (CID 154998367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).