2-ethoxy-2-(2-hydroxyethylsulfanyl)propanal

C7H14O3S — CID 15537160

IUPAC2-ethoxy-2-(2-hydroxyethylsulfanyl)propanal
SMILESCCOC(C)(C=O)SCCO
InChIInChI=1S/C7H14O3S/c1-3-10-7(2,6-9)11-5-4-8/h6,8H,3-5H2,1-2H3
InChIKeyDLKAMLVDXJVZTA-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.66
Rot. Bonds6

About 2-ethoxy-2-(2-hydroxyethylsulfanyl)propanal

2-ethoxy-2-(2-hydroxyethylsulfanyl)propanal (PubChem CID 15537160) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 2-ethoxy-2-(2-hydroxyethylsulfanyl)propanal.

Molecular Properties

Compound Name2-ethoxy-2-(2-hydroxyethylsulfanyl)propanal
PubChem CID15537160
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name2-ethoxy-2-(2-hydroxyethylsulfanyl)propanal
SMILESCCOC(C)(C=O)SCCO
InChIInChI=1S/C7H14O3S/c1-3-10-7(2,6-9)11-5-4-8/h6,8H,3-5H2,1-2H3
InChIKeyDLKAMLVDXJVZTA-UHFFFAOYSA-N
XLogP0.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-hydroxyethylsulfanyl)propanal?
The IUPAC name of 2-ethoxy-2-(2-hydroxyethylsulfanyl)propanal (CID 15537160) is 2-ethoxy-2-(2-hydroxyethylsulfanyl)propanal.
What is the SMILES notation for 2-ethoxy-2-(2-hydroxyethylsulfanyl)propanal?
The canonical SMILES for 2-ethoxy-2-(2-hydroxyethylsulfanyl)propanal is CCOC(C)(C=O)SCCO.
What is the InChIKey of 2-ethoxy-2-(2-hydroxyethylsulfanyl)propanal?
The InChIKey is DLKAMLVDXJVZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-3-10-7(2,6-9)11-5-4-8/h6,8H,3-5H2,1-2H3.
What are the key properties of 2-ethoxy-2-(2-hydroxyethylsulfanyl)propanal?
2-ethoxy-2-(2-hydroxyethylsulfanyl)propanal has a molecular weight of 178.25 g/mol, XLogP of 0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-(2-hydroxyethylsulfanyl)propanal is sourced from PubChem (CID 15537160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).