3-(3-fluoro-4-methylsulfanylphenyl)thiophene-2-carbaldehyde

C12H9FOS2 — CID 142093782

IUPAC3-(3-fluoro-4-methylsulfanylphenyl)thiophene-2-carbaldehyde
SMILESCSc1ccc(-c2ccsc2C=O)cc1F
InChIInChI=1S/C12H9FOS2/c1-15-11-3-2-8(6-10(11)13)9-4-5-16-12(9)7-14/h2-7H,1H3
InChIKeyQNKVSNXXHDYPMB-UHFFFAOYSA-N
MW252.34 g/mol
LogP4.09
Rot. Bonds3

About 3-(3-fluoro-4-methylsulfanylphenyl)thiophene-2-carbaldehyde

3-(3-fluoro-4-methylsulfanylphenyl)thiophene-2-carbaldehyde (PubChem CID 142093782) has the molecular formula C12H9FOS2 and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylsulfanylphenyl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-(3-fluoro-4-methylsulfanylphenyl)thiophene-2-carbaldehyde
PubChem CID142093782
Molecular FormulaC12H9FOS2
Molecular Weight252.34 g/mol
Exact Mass252.01
IUPAC Name3-(3-fluoro-4-methylsulfanylphenyl)thiophene-2-carbaldehyde
SMILESCSc1ccc(-c2ccsc2C=O)cc1F
InChIInChI=1S/C12H9FOS2/c1-15-11-3-2-8(6-10(11)13)9-4-5-16-12(9)7-14/h2-7H,1H3
InChIKeyQNKVSNXXHDYPMB-UHFFFAOYSA-N
XLogP4.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 54.09
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-Benzothiophene-3-carbaldehyde
CID 227328
2-Benzoylthiophene
CID 67262
5-Phenylthiophene-2-carbaldehyde
CID 177053
2-Phenyl-1-(2-thienyl)ethanone
CID 687090
3-[(4-Methylphenyl)sulfanyl]-1-(2-thienyl)-1-propanone
CID 574135
4-(Thiophen-2-yl)benzaldehyde
CID 736499
4-Fluorophenyl 2-thienyl ketone
CID 68479
3-Methylbenzo(b)thiophene-2-carboxaldehyde
CID 519918
5-(4-Fluorophenyl)-2-thiophenecarboxaldehyde
CID 3577778
1-[4-(Thiophen-2-yl)phenyl]ethan-1-one
CID 4052210
(2,4-Difluorophenyl)-(5-thiophen-2-ylthiophen-2-yl)methanone
CID 2739862
3-Benzoylthiophene
CID 248647

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylsulfanylphenyl)thiophene-2-carbaldehyde?
The IUPAC name of 3-(3-fluoro-4-methylsulfanylphenyl)thiophene-2-carbaldehyde (CID 142093782) is 3-(3-fluoro-4-methylsulfanylphenyl)thiophene-2-carbaldehyde.
What is the SMILES notation for 3-(3-fluoro-4-methylsulfanylphenyl)thiophene-2-carbaldehyde?
The canonical SMILES for 3-(3-fluoro-4-methylsulfanylphenyl)thiophene-2-carbaldehyde is CSc1ccc(-c2ccsc2C=O)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylsulfanylphenyl)thiophene-2-carbaldehyde?
The InChIKey is QNKVSNXXHDYPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FOS2/c1-15-11-3-2-8(6-10(11)13)9-4-5-16-12(9)7-14/h2-7H,1H3.
What are the key properties of 3-(3-fluoro-4-methylsulfanylphenyl)thiophene-2-carbaldehyde?
3-(3-fluoro-4-methylsulfanylphenyl)thiophene-2-carbaldehyde has a molecular weight of 252.34 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylsulfanylphenyl)thiophene-2-carbaldehyde is sourced from PubChem (CID 142093782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).