2-ethylsulfanyl-2-methoxypropanal

C6H12O2S — CID 134989053

IUPAC2-ethylsulfanyl-2-methoxypropanal
SMILESCCSC(C)(C=O)OC
InChIInChI=1S/C6H12O2S/c1-4-9-6(2,5-7)8-3/h5H,4H2,1-3H3
InChIKeyQCQJJZMEUOQWMW-UHFFFAOYSA-N
MW148.23 g/mol
LogP1.30
Rot. Bonds4

About 2-ethylsulfanyl-2-methoxypropanal

2-ethylsulfanyl-2-methoxypropanal (PubChem CID 134989053) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is 2-ethylsulfanyl-2-methoxypropanal.

Molecular Properties

Compound Name2-ethylsulfanyl-2-methoxypropanal
PubChem CID134989053
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Name2-ethylsulfanyl-2-methoxypropanal
SMILESCCSC(C)(C=O)OC
InChIInChI=1S/C6H12O2S/c1-4-9-6(2,5-7)8-3/h5H,4H2,1-3H3
InChIKeyQCQJJZMEUOQWMW-UHFFFAOYSA-N
XLogP1.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-2-methoxypropanal?
The IUPAC name of 2-ethylsulfanyl-2-methoxypropanal (CID 134989053) is 2-ethylsulfanyl-2-methoxypropanal.
What is the SMILES notation for 2-ethylsulfanyl-2-methoxypropanal?
The canonical SMILES for 2-ethylsulfanyl-2-methoxypropanal is CCSC(C)(C=O)OC.
What is the InChIKey of 2-ethylsulfanyl-2-methoxypropanal?
The InChIKey is QCQJJZMEUOQWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-4-9-6(2,5-7)8-3/h5H,4H2,1-3H3.
What are the key properties of 2-ethylsulfanyl-2-methoxypropanal?
2-ethylsulfanyl-2-methoxypropanal has a molecular weight of 148.23 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-2-methoxypropanal is sourced from PubChem (CID 134989053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).