2-methyl-3-sulfanylpropanal

C4H8OS — CID 527440

IUPAC2-methyl-3-sulfanylpropanal
SMILESCC(C=O)CS
InChIInChI=1S/C4H8OS/c1-4(2-5)3-6/h2,4,6H,3H2,1H3
InChIKeyDDUSNKBPSZMAGI-UHFFFAOYSA-N
MW104.17 g/mol
LogP0.75
Rot. Bonds2

About 2-methyl-3-sulfanylpropanal

2-methyl-3-sulfanylpropanal (PubChem CID 527440) has the molecular formula C4H8OS and a molecular weight of 104.17 g/mol. Its IUPAC name is 2-methyl-3-sulfanylpropanal.

Molecular Properties

Compound Name2-methyl-3-sulfanylpropanal
PubChem CID527440
Molecular FormulaC4H8OS
Molecular Weight104.17 g/mol
Exact Mass104.03
IUPAC Name2-methyl-3-sulfanylpropanal
SMILESCC(C=O)CS
InChIInChI=1S/C4H8OS/c1-4(2-5)3-6/h2,4,6H,3H2,1H3
InChIKeyDDUSNKBPSZMAGI-UHFFFAOYSA-N
XLogP0.75
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.17
LogP ≤ 50.75
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'}

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Related Compounds

2-(Methyldithio)isobutyraldehyde
CID 106217
2-Methyl-3-(methylthio)propionaldehyde
CID 92636
3-Mercaptobutanal
CID 527443
2-Mercaptopropionaldehyde
CID 3016872
Butanal, 2-mercapto-
CID 12263093
2,2-Dimethyl-3,3-bis(sulfanyl)propanal
CID 15491845
3-Thiomethylpropionaldehyde
CID 20490766
2-Mercapto-2-methylpropanal
CID 21408508
3-Methyl-2-sulfanylbutanal
CID 22997578
(2S)-2-methyl-3-sulfanylpropanal
CID 88336761
3-Mercapto-2-methylbutanal
CID 527439
3-Mercapto-2-ethylpropanal
CID 527438

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-sulfanylpropanal?
The IUPAC name of 2-methyl-3-sulfanylpropanal (CID 527440) is 2-methyl-3-sulfanylpropanal.
What is the SMILES notation for 2-methyl-3-sulfanylpropanal?
The canonical SMILES for 2-methyl-3-sulfanylpropanal is CC(C=O)CS.
What is the InChIKey of 2-methyl-3-sulfanylpropanal?
The InChIKey is DDUSNKBPSZMAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS/c1-4(2-5)3-6/h2,4,6H,3H2,1H3.
What are the key properties of 2-methyl-3-sulfanylpropanal?
2-methyl-3-sulfanylpropanal has a molecular weight of 104.17 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-sulfanylpropanal is sourced from PubChem (CID 527440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).