5-chloro-2-(4-sulfanylphenoxy)benzaldehyde

C13H9ClO2S — CID 89176550

IUPAC5-chloro-2-(4-sulfanylphenoxy)benzaldehyde
SMILESO=Cc1cc(Cl)ccc1Oc1ccc(S)cc1
InChIInChI=1S/C13H9ClO2S/c14-10-1-6-13(9(7-10)8-15)16-11-2-4-12(17)5-3-11/h1-8,17H
InChIKeyOTIUWEQYFOMWPD-UHFFFAOYSA-N
MW264.73 g/mol
LogP4.23
Rot. Bonds3

About 5-chloro-2-(4-sulfanylphenoxy)benzaldehyde

5-chloro-2-(4-sulfanylphenoxy)benzaldehyde (PubChem CID 89176550) has the molecular formula C13H9ClO2S and a molecular weight of 264.73 g/mol. Its IUPAC name is 5-chloro-2-(4-sulfanylphenoxy)benzaldehyde.

Molecular Properties

Compound Name5-chloro-2-(4-sulfanylphenoxy)benzaldehyde
PubChem CID89176550
Molecular FormulaC13H9ClO2S
Molecular Weight264.73 g/mol
Exact Mass264.00
IUPAC Name5-chloro-2-(4-sulfanylphenoxy)benzaldehyde
SMILESO=Cc1cc(Cl)ccc1Oc1ccc(S)cc1
InChIInChI=1S/C13H9ClO2S/c14-10-1-6-13(9(7-10)8-15)16-11-2-4-12(17)5-3-11/h1-8,17H
InChIKeyOTIUWEQYFOMWPD-UHFFFAOYSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.73
LogP ≤ 54.23
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

5-chloro-2-[(5-chloro-3-pyridinyl)oxy]benzaldehyde
CID 114844935
2-(4-bromo-2-chlorophenoxy)-5-chlorobenzaldehyde
CID 114844783
5-chloro-2-naphthalen-1-yloxybenzaldehyde
CID 114844762
5-chloro-2-(2-methoxy-4-methylphenoxy)benzaldehyde
CID 114844661
5-chloro-2-[2-(4-propylphenoxy)ethoxy]benzaldehyde
CID 20988288
4-(4-chloro-2-formylphenoxy)-3,5-dimethylbenzonitrile
CID 114844943
5-chloro-2-(2-chloro-6-nitrophenoxy)benzaldehyde
CID 107717215
5-chloro-2-(2-methyl-4-nitrophenoxy)benzaldehyde
CID 114844980
2-(2-tert-butyl-5-methylphenoxy)-5-chlorobenzaldehyde
CID 114844809
(4-chloro-2-formylphenyl) 4-chlorobenzoate
CID 806646
ethane;2-(4-methoxyphenoxy)-5-methylbenzaldehyde
CID 143820051
4-chloro-2-[4-(2-methoxyethyl)phenoxy]benzaldehyde
CID 114844824

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-sulfanylphenoxy)benzaldehyde?
The IUPAC name of 5-chloro-2-(4-sulfanylphenoxy)benzaldehyde (CID 89176550) is 5-chloro-2-(4-sulfanylphenoxy)benzaldehyde.
What is the SMILES notation for 5-chloro-2-(4-sulfanylphenoxy)benzaldehyde?
The canonical SMILES for 5-chloro-2-(4-sulfanylphenoxy)benzaldehyde is O=Cc1cc(Cl)ccc1Oc1ccc(S)cc1.
What is the InChIKey of 5-chloro-2-(4-sulfanylphenoxy)benzaldehyde?
The InChIKey is OTIUWEQYFOMWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClO2S/c14-10-1-6-13(9(7-10)8-15)16-11-2-4-12(17)5-3-11/h1-8,17H.
What are the key properties of 5-chloro-2-(4-sulfanylphenoxy)benzaldehyde?
5-chloro-2-(4-sulfanylphenoxy)benzaldehyde has a molecular weight of 264.73 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-sulfanylphenoxy)benzaldehyde is sourced from PubChem (CID 89176550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).