2-Ethoxy-2-(phenylthio)propanal

C11H14O2S — CID 13552702

IUPAC2-ethoxy-2-phenylsulfanylpropanal
SMILESCCOC(C)(C=O)SC1=CC=CC=C1
InChIInChI=1S/C11H14O2S/c1-3-13-11(2,9-12)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyWERZNUTVTQFBDM-UHFFFAOYSA-N
MW210.29 g/mol
LogP2.50
Rot. Bonds5

About 2-Ethoxy-2-(phenylthio)propanal

2-Ethoxy-2-(phenylthio)propanal (PubChem CID 13552702) has the molecular formula C11H14O2S and a molecular weight of 210.29 g/mol. Its IUPAC name is 2-ethoxy-2-phenylsulfanylpropanal.

Molecular Properties

Compound Name2-Ethoxy-2-(phenylthio)propanal
PubChem CID13552702
Molecular FormulaC11H14O2S
Molecular Weight210.29 g/mol
Exact Mass210.07
IUPAC Name2-ethoxy-2-phenylsulfanylpropanal
SMILESCCOC(C)(C=O)SC1=CC=CC=C1
InChIInChI=1S/C11H14O2S/c1-3-13-11(2,9-12)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyWERZNUTVTQFBDM-UHFFFAOYSA-N
XLogP2.50
TPSA51.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity178

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 52.50
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-Ethoxy-2-(phenylthio)propanal?
The IUPAC name of 2-Ethoxy-2-(phenylthio)propanal (CID 13552702) is 2-ethoxy-2-phenylsulfanylpropanal.
What is the SMILES notation for 2-Ethoxy-2-(phenylthio)propanal?
The canonical SMILES for 2-Ethoxy-2-(phenylthio)propanal is CCOC(C)(C=O)SC1=CC=CC=C1.
What is the InChIKey of 2-Ethoxy-2-(phenylthio)propanal?
The InChIKey is WERZNUTVTQFBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-3-13-11(2,9-12)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3.
What are the key properties of 2-Ethoxy-2-(phenylthio)propanal?
2-Ethoxy-2-(phenylthio)propanal has a molecular weight of 210.29 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Ethoxy-2-(phenylthio)propanal is sourced from PubChem (CID 13552702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).