3-ethoxy-5-methylsulfanylbenzaldehyde

C10H12O2S — CID 171367313

IUPAC3-ethoxy-5-methylsulfanylbenzaldehyde
SMILESCCOc1cc(C=O)cc(SC)c1
InChIInChI=1S/C10H12O2S/c1-3-12-9-4-8(7-11)5-10(6-9)13-2/h4-7H,3H2,1-2H3
InChIKeyVAILYYPWKQTHSC-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.62
Rot. Bonds4

About 3-ethoxy-5-methylsulfanylbenzaldehyde

3-ethoxy-5-methylsulfanylbenzaldehyde (PubChem CID 171367313) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 3-ethoxy-5-methylsulfanylbenzaldehyde.

Molecular Properties

Compound Name3-ethoxy-5-methylsulfanylbenzaldehyde
PubChem CID171367313
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name3-ethoxy-5-methylsulfanylbenzaldehyde
SMILESCCOc1cc(C=O)cc(SC)c1
InChIInChI=1S/C10H12O2S/c1-3-12-9-4-8(7-11)5-10(6-9)13-2/h4-7H,3H2,1-2H3
InChIKeyVAILYYPWKQTHSC-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-methylsulfanylbenzaldehyde?
The IUPAC name of 3-ethoxy-5-methylsulfanylbenzaldehyde (CID 171367313) is 3-ethoxy-5-methylsulfanylbenzaldehyde.
What is the SMILES notation for 3-ethoxy-5-methylsulfanylbenzaldehyde?
The canonical SMILES for 3-ethoxy-5-methylsulfanylbenzaldehyde is CCOc1cc(C=O)cc(SC)c1.
What is the InChIKey of 3-ethoxy-5-methylsulfanylbenzaldehyde?
The InChIKey is VAILYYPWKQTHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-3-12-9-4-8(7-11)5-10(6-9)13-2/h4-7H,3H2,1-2H3.
What are the key properties of 3-ethoxy-5-methylsulfanylbenzaldehyde?
3-ethoxy-5-methylsulfanylbenzaldehyde has a molecular weight of 196.27 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-methylsulfanylbenzaldehyde is sourced from PubChem (CID 171367313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).