3-(2,3-difluoro-4-methylsulfanylphenyl)butanal

C11H12F2OS — CID 117332602

IUPAC3-(2,3-difluoro-4-methylsulfanylphenyl)butanal
SMILESCSc1ccc(C(C)CC=O)c(F)c1F
InChIInChI=1S/C11H12F2OS/c1-7(5-6-14)8-3-4-9(15-2)11(13)10(8)12/h3-4,6-7H,5H2,1-2H3
InChIKeyHLRYRAZOGAOCHZ-UHFFFAOYSA-N
MW230.28 g/mol
LogP3.38
Rot. Bonds4

About 3-(2,3-difluoro-4-methylsulfanylphenyl)butanal

3-(2,3-difluoro-4-methylsulfanylphenyl)butanal (PubChem CID 117332602) has the molecular formula C11H12F2OS and a molecular weight of 230.28 g/mol. Its IUPAC name is 3-(2,3-difluoro-4-methylsulfanylphenyl)butanal.

Molecular Properties

Compound Name3-(2,3-difluoro-4-methylsulfanylphenyl)butanal
PubChem CID117332602
Molecular FormulaC11H12F2OS
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name3-(2,3-difluoro-4-methylsulfanylphenyl)butanal
SMILESCSc1ccc(C(C)CC=O)c(F)c1F
InChIInChI=1S/C11H12F2OS/c1-7(5-6-14)8-3-4-9(15-2)11(13)10(8)12/h3-4,6-7H,5H2,1-2H3
InChIKeyHLRYRAZOGAOCHZ-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-(2,3-difluoro-4-methylsulfonylphenyl)butanal
CID 117409970
3-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)butanal
CID 117357983
3-(3-hydroxy-4-methylsulfanylphenyl)butanal
CID 117300684
3-(2-bromo-4-fluorophenyl)butanal
CID 117364023
3-(5-chloro-2-fluorophenyl)butanal
CID 117289601
3-[2-(difluoromethyl)phenyl]butanal
CID 117287781
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)butanal
CID 117321627
5-fluoro-2-(4-oxobutan-2-yl)benzoic acid
CID 117300012
3-[2,3-difluoro-5-(fluoromethyl)phenyl]butanal
CID 117307817
3-[3-fluoro-2-(1-fluoroethyl)phenyl]butanal
CID 117302958
3-(2,4-difluoro-5-propan-2-ylphenyl)butanal
CID 117325497
3-(3,5-difluoro-4-methylsulfanylphenyl)butanal
CID 117332601

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluoro-4-methylsulfanylphenyl)butanal?
The IUPAC name of 3-(2,3-difluoro-4-methylsulfanylphenyl)butanal (CID 117332602) is 3-(2,3-difluoro-4-methylsulfanylphenyl)butanal.
What is the SMILES notation for 3-(2,3-difluoro-4-methylsulfanylphenyl)butanal?
The canonical SMILES for 3-(2,3-difluoro-4-methylsulfanylphenyl)butanal is CSc1ccc(C(C)CC=O)c(F)c1F.
What is the InChIKey of 3-(2,3-difluoro-4-methylsulfanylphenyl)butanal?
The InChIKey is HLRYRAZOGAOCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2OS/c1-7(5-6-14)8-3-4-9(15-2)11(13)10(8)12/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 3-(2,3-difluoro-4-methylsulfanylphenyl)butanal?
3-(2,3-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-(2,3-difluoro-4-methylsulfanylphenyl)butanal is sourced from PubChem (CID 117332602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).