2-methylsulfanylbutanal

C5H10OS — CID 15680339

IUPAC2-methylsulfanylbutanal
SMILESCCC(C=O)SC
InChIInChI=1S/C5H10OS/c1-3-5(4-6)7-2/h4-5H,3H2,1-2H3
InChIKeyQEBYQXZZQGEKBD-UHFFFAOYSA-N
MW118.20 g/mol
LogP1.33
Rot. Bonds3

About 2-methylsulfanylbutanal

2-methylsulfanylbutanal (PubChem CID 15680339) has the molecular formula C5H10OS and a molecular weight of 118.20 g/mol. Its IUPAC name is 2-methylsulfanylbutanal.

Molecular Properties

Compound Name2-methylsulfanylbutanal
PubChem CID15680339
Molecular FormulaC5H10OS
Molecular Weight118.20 g/mol
Exact Mass118.05
IUPAC Name2-methylsulfanylbutanal
SMILESCCC(C=O)SC
InChIInChI=1S/C5H10OS/c1-3-5(4-6)7-2/h4-5H,3H2,1-2H3
InChIKeyQEBYQXZZQGEKBD-UHFFFAOYSA-N
XLogP1.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.20
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methylsulfanylbutanal 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-methylsulfanylbutanal?
The IUPAC name of 2-methylsulfanylbutanal (CID 15680339) is 2-methylsulfanylbutanal.
What is the SMILES notation for 2-methylsulfanylbutanal?
The canonical SMILES for 2-methylsulfanylbutanal is CCC(C=O)SC.
What is the InChIKey of 2-methylsulfanylbutanal?
The InChIKey is QEBYQXZZQGEKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10OS/c1-3-5(4-6)7-2/h4-5H,3H2,1-2H3.
What are the key properties of 2-methylsulfanylbutanal?
2-methylsulfanylbutanal has a molecular weight of 118.20 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylbutanal is sourced from PubChem (CID 15680339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).