2-(2-ethoxy-6-sulfanylphenyl)propanal

C11H14O2S — CID 134639561

IUPAC2-(2-ethoxy-6-sulfanylphenyl)propanal
SMILESCCOc1cccc(S)c1C(C)C=O
InChIInChI=1S/C11H14O2S/c1-3-13-9-5-4-6-10(14)11(9)8(2)7-12/h4-8,14H,3H2,1-2H3
InChIKeyNIKGHMKGVWUWCT-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.68
Rot. Bonds4

About 2-(2-ethoxy-6-sulfanylphenyl)propanal

2-(2-ethoxy-6-sulfanylphenyl)propanal (PubChem CID 134639561) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-(2-ethoxy-6-sulfanylphenyl)propanal.

Molecular Properties

Compound Name2-(2-ethoxy-6-sulfanylphenyl)propanal
PubChem CID134639561
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name2-(2-ethoxy-6-sulfanylphenyl)propanal
SMILESCCOc1cccc(S)c1C(C)C=O
InChIInChI=1S/C11H14O2S/c1-3-13-9-5-4-6-10(14)11(9)8(2)7-12/h4-8,14H,3H2,1-2H3
InChIKeyNIKGHMKGVWUWCT-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-6-ethoxyphenyl)propanal
CID 134639769
2-[2-(difluoromethoxy)-6-ethoxyphenyl]propanal
CID 134639459
2-ethoxy-6-(1-oxopropan-2-yl)benzonitrile
CID 134639504
2-(2-ethyl-3-sulfanylphenyl)propanal
CID 134639691
2-[2,3-bis(sulfanyl)phenyl]propanal
CID 134639273
3-ethoxy-2-propan-2-ylaniline
CID 154678316
3-ethoxy-4-(1-oxopropan-2-yl)benzaldehyde
CID 134640111
2-[3-(difluoromethyl)-2-ethoxyphenyl]propanal
CID 134639454
2-[5-(difluoromethyl)-2-ethoxyphenyl]propanal
CID 134639427
2-(4-ethoxy-3-methoxyphenyl)propanal
CID 134639564
1-(2-chloro-6-ethoxyphenyl)ethanamine
CID 130164060
1-(2-bromo-6-ethoxyphenyl)ethanol
CID 133057756

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-6-sulfanylphenyl)propanal?
The IUPAC name of 2-(2-ethoxy-6-sulfanylphenyl)propanal (CID 134639561) is 2-(2-ethoxy-6-sulfanylphenyl)propanal.
What is the SMILES notation for 2-(2-ethoxy-6-sulfanylphenyl)propanal?
The canonical SMILES for 2-(2-ethoxy-6-sulfanylphenyl)propanal is CCOc1cccc(S)c1C(C)C=O.
What is the InChIKey of 2-(2-ethoxy-6-sulfanylphenyl)propanal?
The InChIKey is NIKGHMKGVWUWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-3-13-9-5-4-6-10(14)11(9)8(2)7-12/h4-8,14H,3H2,1-2H3.
What are the key properties of 2-(2-ethoxy-6-sulfanylphenyl)propanal?
2-(2-ethoxy-6-sulfanylphenyl)propanal has a molecular weight of 210.30 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-6-sulfanylphenyl)propanal is sourced from PubChem (CID 134639561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).