2-methylprop-2-enethial

C4H6S — CID 54224376

IUPAC2-methylprop-2-enethial
SMILESC=C(C)C=S
InChIInChI=1S/C4H6S/c1-4(2)3-5/h3H,1H2,2H3
InChIKeyXICPRGTYEKESJK-UHFFFAOYSA-N
MW86.16 g/mol
LogP1.56
Rot. Bonds1

About 2-methylprop-2-enethial

2-methylprop-2-enethial (PubChem CID 54224376) has the molecular formula C4H6S and a molecular weight of 86.16 g/mol. Its IUPAC name is 2-methylprop-2-enethial.

Molecular Properties

Compound Name2-methylprop-2-enethial
PubChem CID54224376
Molecular FormulaC4H6S
Molecular Weight86.16 g/mol
Exact Mass86.02
IUPAC Name2-methylprop-2-enethial
SMILESC=C(C)C=S
InChIInChI=1S/C4H6S/c1-4(2)3-5/h3H,1H2,2H3
InChIKeyXICPRGTYEKESJK-UHFFFAOYSA-N
XLogP1.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.16
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-methylprop-2-enethial 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-methylprop-2-enethial?
The IUPAC name of 2-methylprop-2-enethial (CID 54224376) is 2-methylprop-2-enethial.
What is the SMILES notation for 2-methylprop-2-enethial?
The canonical SMILES for 2-methylprop-2-enethial is C=C(C)C=S.
What is the InChIKey of 2-methylprop-2-enethial?
The InChIKey is XICPRGTYEKESJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6S/c1-4(2)3-5/h3H,1H2,2H3.
What are the key properties of 2-methylprop-2-enethial?
2-methylprop-2-enethial has a molecular weight of 86.16 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enethial is sourced from PubChem (CID 54224376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).