3-chloro-4-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzaldehyde

C16H13ClO3S — CID 62033834

IUPAC3-chloro-4-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzaldehyde
SMILESCSc1ccc(C(=O)COc2ccc(C=O)cc2Cl)cc1
InChIInChI=1S/C16H13ClO3S/c1-21-13-5-3-12(4-6-13)15(19)10-20-16-7-2-11(9-18)8-14(16)17/h2-9H,10H2,1H3
InChIKeyCMJIXLMHTGMNTP-UHFFFAOYSA-N
MW320.80 g/mol
LogP4.14
Rot. Bonds6

About 3-chloro-4-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzaldehyde

3-chloro-4-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzaldehyde (PubChem CID 62033834) has the molecular formula C16H13ClO3S and a molecular weight of 320.80 g/mol. Its IUPAC name is 3-chloro-4-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzaldehyde
PubChem CID62033834
Molecular FormulaC16H13ClO3S
Molecular Weight320.80 g/mol
Exact Mass320.03
IUPAC Name3-chloro-4-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzaldehyde
SMILESCSc1ccc(C(=O)COc2ccc(C=O)cc2Cl)cc1
InChIInChI=1S/C16H13ClO3S/c1-21-13-5-3-12(4-6-13)15(19)10-20-16-7-2-11(9-18)8-14(16)17/h2-9H,10H2,1H3
InChIKeyCMJIXLMHTGMNTP-UHFFFAOYSA-N
XLogP4.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-4-methoxyphenoxy)-1-(4-methylsulfanylphenyl)ethanone
CID 11370711
4-[2-(2-chloro-4-formylphenoxy)acetyl]benzonitrile
CID 62032745
4-[2-(3-bromophenyl)-2-oxoethoxy]-3-chlorobenzaldehyde
CID 62033108
3-chloro-4-(2-oxobutoxy)benzaldehyde
CID 62039792
3-chloro-4-(2-oxopentoxy)benzaldehyde
CID 62044503
4-chloro-2-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile
CID 114323757
3-chloro-4-(2-methylsulfanylethoxy)benzaldehyde
CID 115897536
2-(2-chloro-4-methylphenoxy)-1-(4-fluorophenyl)ethanone
CID 62671843
3-chloro-4-(4-oxo-4-phenylbutoxy)benzaldehyde
CID 62032561
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8544059
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 55314951
2-(3,5-difluorophenoxy)-1-(4-methylsulfanylphenyl)ethanone
CID 62785613

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzaldehyde?
The IUPAC name of 3-chloro-4-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzaldehyde (CID 62033834) is 3-chloro-4-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzaldehyde.
What is the SMILES notation for 3-chloro-4-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzaldehyde?
The canonical SMILES for 3-chloro-4-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzaldehyde is CSc1ccc(C(=O)COc2ccc(C=O)cc2Cl)cc1.
What is the InChIKey of 3-chloro-4-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzaldehyde?
The InChIKey is CMJIXLMHTGMNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO3S/c1-21-13-5-3-12(4-6-13)15(19)10-20-16-7-2-11(9-18)8-14(16)17/h2-9H,10H2,1H3.
What are the key properties of 3-chloro-4-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzaldehyde?
3-chloro-4-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzaldehyde has a molecular weight of 320.80 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzaldehyde is sourced from PubChem (CID 62033834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).