4-fluoro-2-(4-methylsulfinylphenyl)sulfanylbenzaldehyde

C14H11FO2S2 — CID 19361949

IUPAC4-fluoro-2-(4-methylsulfinylphenyl)sulfanylbenzaldehyde
SMILESCS(=O)c1ccc(Sc2cc(F)ccc2C=O)cc1
InChIInChI=1S/C14H11FO2S2/c1-19(17)13-6-4-12(5-7-13)18-14-8-11(15)3-2-10(14)9-16/h2-9H,1H3
InChIKeyVYRJDODXKSCZAY-UHFFFAOYSA-N
MW294.37 g/mol
LogP3.53
Rot. Bonds4

About 4-fluoro-2-(4-methylsulfinylphenyl)sulfanylbenzaldehyde

4-fluoro-2-(4-methylsulfinylphenyl)sulfanylbenzaldehyde (PubChem CID 19361949) has the molecular formula C14H11FO2S2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 4-fluoro-2-(4-methylsulfinylphenyl)sulfanylbenzaldehyde.

Molecular Properties

Compound Name4-fluoro-2-(4-methylsulfinylphenyl)sulfanylbenzaldehyde
PubChem CID19361949
Molecular FormulaC14H11FO2S2
Molecular Weight294.37 g/mol
Exact Mass294.02
IUPAC Name4-fluoro-2-(4-methylsulfinylphenyl)sulfanylbenzaldehyde
SMILESCS(=O)c1ccc(Sc2cc(F)ccc2C=O)cc1
InChIInChI=1S/C14H11FO2S2/c1-19(17)13-6-4-12(5-7-13)18-14-8-11(15)3-2-10(14)9-16/h2-9H,1H3
InChIKeyVYRJDODXKSCZAY-UHFFFAOYSA-N
XLogP3.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.53
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

1-methylsulfinyl-4-(4-methylsulfinylphenyl)sulfanylbenzene
CID 85215242
4-methyl-2-phenylsulfanylbenzaldehyde
CID 86250344
ethane;1-fluoro-4-methylsulfinylbenzene
CID 144882301
4-fluoro-2-methylbenzaldehyde
CID 2783217
5-fluoro-2-naphthalen-2-ylsulfanylbenzaldehyde
CID 63802214
4-bromo-2-(3,4-difluorophenyl)sulfanylbenzaldehyde
CID 55239331
4-methylsulfinylbenzaldehyde
CID 3015943
2,4-difluoro-1-(2-methylsulfinylethenyl)benzene
CID 67288123
2-methyl-4-(4-methylphenyl)sulfanylbenzaldehyde
CID 55238574
5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene
CID 54327515
CID 10497010
CID 10497010
5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzaldehyde
CID 65041385

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(4-methylsulfinylphenyl)sulfanylbenzaldehyde?
The IUPAC name of 4-fluoro-2-(4-methylsulfinylphenyl)sulfanylbenzaldehyde (CID 19361949) is 4-fluoro-2-(4-methylsulfinylphenyl)sulfanylbenzaldehyde.
What is the SMILES notation for 4-fluoro-2-(4-methylsulfinylphenyl)sulfanylbenzaldehyde?
The canonical SMILES for 4-fluoro-2-(4-methylsulfinylphenyl)sulfanylbenzaldehyde is CS(=O)c1ccc(Sc2cc(F)ccc2C=O)cc1.
What is the InChIKey of 4-fluoro-2-(4-methylsulfinylphenyl)sulfanylbenzaldehyde?
The InChIKey is VYRJDODXKSCZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FO2S2/c1-19(17)13-6-4-12(5-7-13)18-14-8-11(15)3-2-10(14)9-16/h2-9H,1H3.
What are the key properties of 4-fluoro-2-(4-methylsulfinylphenyl)sulfanylbenzaldehyde?
4-fluoro-2-(4-methylsulfinylphenyl)sulfanylbenzaldehyde has a molecular weight of 294.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(4-methylsulfinylphenyl)sulfanylbenzaldehyde is sourced from PubChem (CID 19361949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).