3-methylsulfanylprop-2-enal

C4H6OS — CID 3019042

IUPAC3-methylsulfanylprop-2-enal
SMILESCSC=CC=O
InChIInChI=1S/C4H6OS/c1-6-4-2-3-5/h2-4H,1H3
InChIKeyGMTLWWYVRPTAIY-UHFFFAOYSA-N
MW102.16 g/mol
LogP1.06
Rot. Bonds2

About 3-methylsulfanylprop-2-enal

3-methylsulfanylprop-2-enal (PubChem CID 3019042) has the molecular formula C4H6OS and a molecular weight of 102.16 g/mol. Its IUPAC name is 3-methylsulfanylprop-2-enal.

Molecular Properties

Compound Name3-methylsulfanylprop-2-enal
PubChem CID3019042
Molecular FormulaC4H6OS
Molecular Weight102.16 g/mol
Exact Mass102.01
IUPAC Name3-methylsulfanylprop-2-enal
SMILESCSC=CC=O
InChIInChI=1S/C4H6OS/c1-6-4-2-3-5/h2-4H,1H3
InChIKeyGMTLWWYVRPTAIY-UHFFFAOYSA-N
XLogP1.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.16
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-methylsulfanylprop-2-enal 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 3-methylsulfanylprop-2-enal?
The IUPAC name of 3-methylsulfanylprop-2-enal (CID 3019042) is 3-methylsulfanylprop-2-enal.
What is the SMILES notation for 3-methylsulfanylprop-2-enal?
The canonical SMILES for 3-methylsulfanylprop-2-enal is CSC=CC=O.
What is the InChIKey of 3-methylsulfanylprop-2-enal?
The InChIKey is GMTLWWYVRPTAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6OS/c1-6-4-2-3-5/h2-4H,1H3.
What are the key properties of 3-methylsulfanylprop-2-enal?
3-methylsulfanylprop-2-enal has a molecular weight of 102.16 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylprop-2-enal is sourced from PubChem (CID 3019042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).