2-ethylsulfanyl-2-methylpropanal

C6H12OS — CID 10034673

IUPAC2-ethylsulfanyl-2-methylpropanal
SMILESCCSC(C)(C)C=O
InChIInChI=1S/C6H12OS/c1-4-8-6(2,3)5-7/h5H,4H2,1-3H3
InChIKeyPICFRXIZFATRER-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.72
Rot. Bonds3

About 2-ethylsulfanyl-2-methylpropanal

2-ethylsulfanyl-2-methylpropanal (PubChem CID 10034673) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 2-ethylsulfanyl-2-methylpropanal.

Molecular Properties

Compound Name2-ethylsulfanyl-2-methylpropanal
PubChem CID10034673
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name2-ethylsulfanyl-2-methylpropanal
SMILESCCSC(C)(C)C=O
InChIInChI=1S/C6H12OS/c1-4-8-6(2,3)5-7/h5H,4H2,1-3H3
InChIKeyPICFRXIZFATRER-UHFFFAOYSA-N
XLogP1.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-2-methylpropanal?
The IUPAC name of 2-ethylsulfanyl-2-methylpropanal (CID 10034673) is 2-ethylsulfanyl-2-methylpropanal.
What is the SMILES notation for 2-ethylsulfanyl-2-methylpropanal?
The canonical SMILES for 2-ethylsulfanyl-2-methylpropanal is CCSC(C)(C)C=O.
What is the InChIKey of 2-ethylsulfanyl-2-methylpropanal?
The InChIKey is PICFRXIZFATRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-4-8-6(2,3)5-7/h5H,4H2,1-3H3.
What are the key properties of 2-ethylsulfanyl-2-methylpropanal?
2-ethylsulfanyl-2-methylpropanal has a molecular weight of 132.23 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-2-methylpropanal is sourced from PubChem (CID 10034673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).