3-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)butanal

C12H15FO2S — CID 117357983

IUPAC3-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)butanal
SMILESCOc1ccc(C(C)CC=O)c(F)c1SC
InChIInChI=1S/C12H15FO2S/c1-8(6-7-14)9-4-5-10(15-2)12(16-3)11(9)13/h4-5,7-8H,6H2,1-3H3
InChIKeySSNJKUVYRIKDLA-UHFFFAOYSA-N
MW242.31 g/mol
LogP3.25
Rot. Bonds5

About 3-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)butanal

3-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)butanal (PubChem CID 117357983) has the molecular formula C12H15FO2S and a molecular weight of 242.31 g/mol. Its IUPAC name is 3-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)butanal.

Molecular Properties

Compound Name3-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)butanal
PubChem CID117357983
Molecular FormulaC12H15FO2S
Molecular Weight242.31 g/mol
Exact Mass242.08
IUPAC Name3-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)butanal
SMILESCOc1ccc(C(C)CC=O)c(F)c1SC
InChIInChI=1S/C12H15FO2S/c1-8(6-7-14)9-4-5-10(15-2)12(16-3)11(9)13/h4-5,7-8H,6H2,1-3H3
InChIKeySSNJKUVYRIKDLA-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)propan-1-amine
CID 117331001
3-(2,3-difluoro-4-methylsulfanylphenyl)butanal
CID 117332602
3-(2,4-dimethoxy-3-methylphenyl)butanal
CID 117318171
2-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)ethanol
CID 117334317
3-[4-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328539
2-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)acetic acid
CID 117364578
3-(2,4-dimethoxyphenyl)butanal
CID 83834095
3-(5-bromo-2-methoxyphenyl)butanal
CID 83844200
3-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)propanoic acid
CID 117401591
3-(2,3-difluoro-4-methylsulfonylphenyl)butanal
CID 117409970
3-(5-chloro-2-methoxyphenyl)butanal
CID 83835315
3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)butanal
CID 117384480

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)butanal?
The IUPAC name of 3-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)butanal (CID 117357983) is 3-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)butanal.
What is the SMILES notation for 3-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)butanal?
The canonical SMILES for 3-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)butanal is COc1ccc(C(C)CC=O)c(F)c1SC.
What is the InChIKey of 3-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)butanal?
The InChIKey is SSNJKUVYRIKDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2S/c1-8(6-7-14)9-4-5-10(15-2)12(16-3)11(9)13/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 3-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)butanal?
3-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)butanal has a molecular weight of 242.31 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)butanal is sourced from PubChem (CID 117357983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).