2-methyl-2-sulfanylpropanal

C4H8OS — CID 21408508

IUPAC2-methyl-2-sulfanylpropanal
SMILESCC(C)(S)C=O
InChIInChI=1S/C4H8OS/c1-4(2,6)3-5/h3,6H,1-2H3
InChIKeyRKZFQQATDPPOGA-UHFFFAOYSA-N
MW104.17 g/mol
LogP0.89
Rot. Bonds1

About 2-methyl-2-sulfanylpropanal

2-methyl-2-sulfanylpropanal (PubChem CID 21408508) has the molecular formula C4H8OS and a molecular weight of 104.17 g/mol. Its IUPAC name is 2-methyl-2-sulfanylpropanal.

Molecular Properties

Compound Name2-methyl-2-sulfanylpropanal
PubChem CID21408508
Molecular FormulaC4H8OS
Molecular Weight104.17 g/mol
Exact Mass104.03
IUPAC Name2-methyl-2-sulfanylpropanal
SMILESCC(C)(S)C=O
InChIInChI=1S/C4H8OS/c1-4(2,6)3-5/h3,6H,1-2H3
InChIKeyRKZFQQATDPPOGA-UHFFFAOYSA-N
XLogP0.89
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.17
LogP ≤ 50.89
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-sulfanylpropanal?
The IUPAC name of 2-methyl-2-sulfanylpropanal (CID 21408508) is 2-methyl-2-sulfanylpropanal.
What is the SMILES notation for 2-methyl-2-sulfanylpropanal?
The canonical SMILES for 2-methyl-2-sulfanylpropanal is CC(C)(S)C=O.
What is the InChIKey of 2-methyl-2-sulfanylpropanal?
The InChIKey is RKZFQQATDPPOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS/c1-4(2,6)3-5/h3,6H,1-2H3.
What are the key properties of 2-methyl-2-sulfanylpropanal?
2-methyl-2-sulfanylpropanal has a molecular weight of 104.17 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-sulfanylpropanal is sourced from PubChem (CID 21408508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).