2-but-2-enylsulfanylacetaldehyde

C6H10OS — CID 57316500

IUPAC2-but-2-enylsulfanylacetaldehyde
SMILESCC=CCSCC=O
InChIInChI=1S/C6H10OS/c1-2-3-5-8-6-4-7/h2-4H,5-6H2,1H3
InChIKeyONEQLHKTAKJQBB-UHFFFAOYSA-N
MW130.21 g/mol
LogP1.49
Rot. Bonds4

About 2-but-2-enylsulfanylacetaldehyde

2-but-2-enylsulfanylacetaldehyde (PubChem CID 57316500) has the molecular formula C6H10OS and a molecular weight of 130.21 g/mol. Its IUPAC name is 2-but-2-enylsulfanylacetaldehyde.

Molecular Properties

Compound Name2-but-2-enylsulfanylacetaldehyde
PubChem CID57316500
Molecular FormulaC6H10OS
Molecular Weight130.21 g/mol
Exact Mass130.05
IUPAC Name2-but-2-enylsulfanylacetaldehyde
SMILESCC=CCSCC=O
InChIInChI=1S/C6H10OS/c1-2-3-5-8-6-4-7/h2-4H,5-6H2,1H3
InChIKeyONEQLHKTAKJQBB-UHFFFAOYSA-N
XLogP1.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.21
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-but-2-enylsulfanylacetaldehyde 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-but-2-enylsulfanylacetaldehyde?
The IUPAC name of 2-but-2-enylsulfanylacetaldehyde (CID 57316500) is 2-but-2-enylsulfanylacetaldehyde.
What is the SMILES notation for 2-but-2-enylsulfanylacetaldehyde?
The canonical SMILES for 2-but-2-enylsulfanylacetaldehyde is CC=CCSCC=O.
What is the InChIKey of 2-but-2-enylsulfanylacetaldehyde?
The InChIKey is ONEQLHKTAKJQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10OS/c1-2-3-5-8-6-4-7/h2-4H,5-6H2,1H3.
What are the key properties of 2-but-2-enylsulfanylacetaldehyde?
2-but-2-enylsulfanylacetaldehyde has a molecular weight of 130.21 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enylsulfanylacetaldehyde is sourced from PubChem (CID 57316500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).