3-(3,5-difluoro-4-methylsulfanylphenyl)butanal

C11H12F2OS — CID 117332601

IUPAC3-(3,5-difluoro-4-methylsulfanylphenyl)butanal
SMILESCSc1c(F)cc(C(C)CC=O)cc1F
InChIInChI=1S/C11H12F2OS/c1-7(3-4-14)8-5-9(12)11(15-2)10(13)6-8/h4-7H,3H2,1-2H3
InChIKeyRVVMGXFBRQGVEG-UHFFFAOYSA-N
MW230.28 g/mol
LogP3.38
Rot. Bonds4

About 3-(3,5-difluoro-4-methylsulfanylphenyl)butanal

3-(3,5-difluoro-4-methylsulfanylphenyl)butanal (PubChem CID 117332601) has the molecular formula C11H12F2OS and a molecular weight of 230.28 g/mol. Its IUPAC name is 3-(3,5-difluoro-4-methylsulfanylphenyl)butanal.

Molecular Properties

Compound Name3-(3,5-difluoro-4-methylsulfanylphenyl)butanal
PubChem CID117332601
Molecular FormulaC11H12F2OS
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name3-(3,5-difluoro-4-methylsulfanylphenyl)butanal
SMILESCSc1c(F)cc(C(C)CC=O)cc1F
InChIInChI=1S/C11H12F2OS/c1-7(3-4-14)8-5-9(12)11(15-2)10(13)6-8/h4-7H,3H2,1-2H3
InChIKeyRVVMGXFBRQGVEG-UHFFFAOYSA-N
XLogP3.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-difluoro-5-methylphenyl)butanal
CID 117287779
3-(3-bromo-4-chloro-5-fluorophenyl)butanal
CID 117448552
3-(3-fluoro-5-methylphenyl)butanal
CID 117278356
2,3-difluoro-5-(4-oxobutan-2-yl)benzoic acid
CID 117328293
3-(3-hydroxy-4-methylsulfanylphenyl)butanal
CID 117300684
3-(2,4-difluoro-5-propan-2-ylphenyl)butanal
CID 117325497
3-(3-bromo-5-chloro-4-fluorophenyl)butanal
CID 117448551
(3R)-3-phenylbutanal
CID 10877278
3-(5-chloro-2-fluorophenyl)butanal
CID 117289601
3-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)butanal
CID 117357983
3-(2,3-difluoro-4-methylsulfanylphenyl)butanal
CID 117332602
3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]butanal
CID 117415586

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-4-methylsulfanylphenyl)butanal?
The IUPAC name of 3-(3,5-difluoro-4-methylsulfanylphenyl)butanal (CID 117332601) is 3-(3,5-difluoro-4-methylsulfanylphenyl)butanal.
What is the SMILES notation for 3-(3,5-difluoro-4-methylsulfanylphenyl)butanal?
The canonical SMILES for 3-(3,5-difluoro-4-methylsulfanylphenyl)butanal is CSc1c(F)cc(C(C)CC=O)cc1F.
What is the InChIKey of 3-(3,5-difluoro-4-methylsulfanylphenyl)butanal?
The InChIKey is RVVMGXFBRQGVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2OS/c1-7(3-4-14)8-5-9(12)11(15-2)10(13)6-8/h4-7H,3H2,1-2H3.
What are the key properties of 3-(3,5-difluoro-4-methylsulfanylphenyl)butanal?
3-(3,5-difluoro-4-methylsulfanylphenyl)butanal has a molecular weight of 230.28 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-4-methylsulfanylphenyl)butanal is sourced from PubChem (CID 117332601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).