3-methyl-2-sulfanylbutanal

C5H10OS — CID 22997578

IUPAC3-methyl-2-sulfanylbutanal
SMILESCC(C)C(S)C=O
InChIInChI=1S/C5H10OS/c1-4(2)5(7)3-6/h3-5,7H,1-2H3
InChIKeyQSBLJZNMLOFKQB-UHFFFAOYSA-N
MW118.20 g/mol
LogP1.14
Rot. Bonds2

About 3-methyl-2-sulfanylbutanal

3-methyl-2-sulfanylbutanal (PubChem CID 22997578) has the molecular formula C5H10OS and a molecular weight of 118.20 g/mol. Its IUPAC name is 3-methyl-2-sulfanylbutanal.

Molecular Properties

Compound Name3-methyl-2-sulfanylbutanal
PubChem CID22997578
Molecular FormulaC5H10OS
Molecular Weight118.20 g/mol
Exact Mass118.05
IUPAC Name3-methyl-2-sulfanylbutanal
SMILESCC(C)C(S)C=O
InChIInChI=1S/C5H10OS/c1-4(2)5(7)3-6/h3-5,7H,1-2H3
InChIKeyQSBLJZNMLOFKQB-UHFFFAOYSA-N
XLogP1.14
TPSA17.07 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 ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-methyl-2-sulfanylbutanal 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-methyl-2-sulfanylbutanal?
The IUPAC name of 3-methyl-2-sulfanylbutanal (CID 22997578) is 3-methyl-2-sulfanylbutanal.
What is the SMILES notation for 3-methyl-2-sulfanylbutanal?
The canonical SMILES for 3-methyl-2-sulfanylbutanal is CC(C)C(S)C=O.
What is the InChIKey of 3-methyl-2-sulfanylbutanal?
The InChIKey is QSBLJZNMLOFKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10OS/c1-4(2)5(7)3-6/h3-5,7H,1-2H3.
What are the key properties of 3-methyl-2-sulfanylbutanal?
3-methyl-2-sulfanylbutanal has a molecular weight of 118.20 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-sulfanylbutanal is sourced from PubChem (CID 22997578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).