2-hydroxy-4-methylsulfanylbutanal

C5H10O2S — CID 24821831

IUPAC2-hydroxy-4-methylsulfanylbutanal
SMILESCSCCC(O)C=O
InChIInChI=1S/C5H10O2S/c1-8-3-2-5(7)4-6/h4-5,7H,2-3H2,1H3
InChIKeyMLEHCJZJKIQERB-UHFFFAOYSA-N
MW134.20 g/mol
LogP0.30
Rot. Bonds4

About 2-hydroxy-4-methylsulfanylbutanal

2-hydroxy-4-methylsulfanylbutanal (PubChem CID 24821831) has the molecular formula C5H10O2S and a molecular weight of 134.20 g/mol. Its IUPAC name is 2-hydroxy-4-methylsulfanylbutanal.

Molecular Properties

Compound Name2-hydroxy-4-methylsulfanylbutanal
PubChem CID24821831
Molecular FormulaC5H10O2S
Molecular Weight134.20 g/mol
Exact Mass134.04
IUPAC Name2-hydroxy-4-methylsulfanylbutanal
SMILESCSCCC(O)C=O
InChIInChI=1S/C5H10O2S/c1-8-3-2-5(7)4-6/h4-5,7H,2-3H2,1H3
InChIKeyMLEHCJZJKIQERB-UHFFFAOYSA-N
XLogP0.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methylsulfanylbutanal?
The IUPAC name of 2-hydroxy-4-methylsulfanylbutanal (CID 24821831) is 2-hydroxy-4-methylsulfanylbutanal.
What is the SMILES notation for 2-hydroxy-4-methylsulfanylbutanal?
The canonical SMILES for 2-hydroxy-4-methylsulfanylbutanal is CSCCC(O)C=O.
What is the InChIKey of 2-hydroxy-4-methylsulfanylbutanal?
The InChIKey is MLEHCJZJKIQERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S/c1-8-3-2-5(7)4-6/h4-5,7H,2-3H2,1H3.
What are the key properties of 2-hydroxy-4-methylsulfanylbutanal?
2-hydroxy-4-methylsulfanylbutanal has a molecular weight of 134.20 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methylsulfanylbutanal is sourced from PubChem (CID 24821831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).