2-hydroxybutanethial

C4H8OS — CID 14141721

IUPAC2-hydroxybutanethial
SMILESCCC(O)C=S
InChIInChI=1S/C4H8OS/c1-2-4(5)3-6/h3-5H,2H2,1H3
InChIKeyUWWMKGDMTSCMJT-UHFFFAOYSA-N
MW104.17 g/mol
LogP0.76
Rot. Bonds2

About 2-hydroxybutanethial

2-hydroxybutanethial (PubChem CID 14141721) has the molecular formula C4H8OS and a molecular weight of 104.17 g/mol. Its IUPAC name is 2-hydroxybutanethial.

Molecular Properties

Compound Name2-hydroxybutanethial
PubChem CID14141721
Molecular FormulaC4H8OS
Molecular Weight104.17 g/mol
Exact Mass104.03
IUPAC Name2-hydroxybutanethial
SMILESCCC(O)C=S
InChIInChI=1S/C4H8OS/c1-2-4(5)3-6/h3-5H,2H2,1H3
InChIKeyUWWMKGDMTSCMJT-UHFFFAOYSA-N
XLogP0.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.17
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-hydroxybutanethial 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

2-hydroxypentanethial
CID 54438498
2-hydroxy-4-methylpentanethial
CID 54328633
(E)-hex-4-en-3-ol
CID 5366234
(E,3R)-hept-4-en-3-ol
CID 11007865
acetaldehyde;2-hydroxybutanal
CID 126485500
2-hydroxybutanal;silane;hydrate
CID 174946258
N,2-dihydroxybutan-1-imine oxide
CID 22000526
5-hydroxyhept-3-en-2-one
CID 74046190
pentan-3-ol
CID 11428
methane;propane-1,1-diol
CID 157390682
1-ethoxypent-1-ene-1,3-diol
CID 162291132
(E)-3,5-dimethyloct-3-en-2-ol
CID 87272540

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutanethial?
The IUPAC name of 2-hydroxybutanethial (CID 14141721) is 2-hydroxybutanethial.
What is the SMILES notation for 2-hydroxybutanethial?
The canonical SMILES for 2-hydroxybutanethial is CCC(O)C=S.
What is the InChIKey of 2-hydroxybutanethial?
The InChIKey is UWWMKGDMTSCMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS/c1-2-4(5)3-6/h3-5H,2H2,1H3.
What are the key properties of 2-hydroxybutanethial?
2-hydroxybutanethial has a molecular weight of 104.17 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutanethial is sourced from PubChem (CID 14141721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).