2-ethoxy-5-sulfanylbenzaldehyde

C9H10O2S — CID 155017600

IUPAC2-ethoxy-5-sulfanylbenzaldehyde
SMILESCCOc1ccc(S)cc1C=O
InChIInChI=1S/C9H10O2S/c1-2-11-9-4-3-8(12)5-7(9)6-10/h3-6,12H,2H2,1H3
InChIKeyCBLXXGXYRMAUTQ-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.19
Rot. Bonds3

About 2-ethoxy-5-sulfanylbenzaldehyde

2-ethoxy-5-sulfanylbenzaldehyde (PubChem CID 155017600) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 2-ethoxy-5-sulfanylbenzaldehyde.

Molecular Properties

Compound Name2-ethoxy-5-sulfanylbenzaldehyde
PubChem CID155017600
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name2-ethoxy-5-sulfanylbenzaldehyde
SMILESCCOc1ccc(S)cc1C=O
InChIInChI=1S/C9H10O2S/c1-2-11-9-4-3-8(12)5-7(9)6-10/h3-6,12H,2H2,1H3
InChIKeyCBLXXGXYRMAUTQ-UHFFFAOYSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.19
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

4-ethoxy-3-formylbenzoic acid
CID 40655849
2-ethoxy-5-hydrazinylbenzaldehyde
CID 131214024
(4-ethoxy-3-formylphenyl)-methylborinic acid
CID 89271667
(4-ethoxy-3-formylphenyl)-ethylborinic acid
CID 89271439
2-ethoxybenzaldehyde;hydrofluoride
CID 157329385
3-ethoxynaphthalene-2-carbaldehyde
CID 131351894
4-ethoxy-2,3-difluorobenzaldehyde
CID 14495625
2-ethoxy-5-thiophen-3-ylbenzaldehyde
CID 172650297
3-(4-ethoxy-3-formylphenyl)propanoic acid
CID 138986606
4-ethoxy-2,3-dihydroxybenzaldehyde
CID 44887021
sodium 2-ethoxy-6-formylphenolate
CID 102504150
ethyl 3-(4-ethoxy-3-formylphenyl)-2,3-dihydroxypropanoate
CID 171866656

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-sulfanylbenzaldehyde?
The IUPAC name of 2-ethoxy-5-sulfanylbenzaldehyde (CID 155017600) is 2-ethoxy-5-sulfanylbenzaldehyde.
What is the SMILES notation for 2-ethoxy-5-sulfanylbenzaldehyde?
The canonical SMILES for 2-ethoxy-5-sulfanylbenzaldehyde is CCOc1ccc(S)cc1C=O.
What is the InChIKey of 2-ethoxy-5-sulfanylbenzaldehyde?
The InChIKey is CBLXXGXYRMAUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-2-11-9-4-3-8(12)5-7(9)6-10/h3-6,12H,2H2,1H3.
What are the key properties of 2-ethoxy-5-sulfanylbenzaldehyde?
2-ethoxy-5-sulfanylbenzaldehyde has a molecular weight of 182.24 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-sulfanylbenzaldehyde is sourced from PubChem (CID 155017600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).