2-hydroxy-2-methylbutanethial

C5H10OS — CID 91610862

IUPAC2-hydroxy-2-methylbutanethial
SMILESCCC(C)(O)C=S
InChIInChI=1S/C5H10OS/c1-3-5(2,6)4-7/h4,6H,3H2,1-2H3
InChIKeyBJUNNTYJDBMCIX-UHFFFAOYSA-N
MW118.20 g/mol
LogP1.15
Rot. Bonds2

About 2-hydroxy-2-methylbutanethial

2-hydroxy-2-methylbutanethial (PubChem CID 91610862) has the molecular formula C5H10OS and a molecular weight of 118.20 g/mol. Its IUPAC name is 2-hydroxy-2-methylbutanethial.

Molecular Properties

Compound Name2-hydroxy-2-methylbutanethial
PubChem CID91610862
Molecular FormulaC5H10OS
Molecular Weight118.20 g/mol
Exact Mass118.05
IUPAC Name2-hydroxy-2-methylbutanethial
SMILESCCC(C)(O)C=S
InChIInChI=1S/C5H10OS/c1-3-5(2,6)4-7/h4,6H,3H2,1-2H3
InChIKeyBJUNNTYJDBMCIX-UHFFFAOYSA-N
XLogP1.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.20
LogP ≤ 51.15
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-hydroxy-2-methylbutanethial with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methylbutanethial?
The IUPAC name of 2-hydroxy-2-methylbutanethial (CID 91610862) is 2-hydroxy-2-methylbutanethial.
What is the SMILES notation for 2-hydroxy-2-methylbutanethial?
The canonical SMILES for 2-hydroxy-2-methylbutanethial is CCC(C)(O)C=S.
What is the InChIKey of 2-hydroxy-2-methylbutanethial?
The InChIKey is BJUNNTYJDBMCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10OS/c1-3-5(2,6)4-7/h4,6H,3H2,1-2H3.
What are the key properties of 2-hydroxy-2-methylbutanethial?
2-hydroxy-2-methylbutanethial has a molecular weight of 118.20 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methylbutanethial is sourced from PubChem (CID 91610862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).