3-(4-sulfanylbut-1-enyl)-5-(trifluoromethoxy)benzaldehyde

C12H11F3O2S — CID 170479239

IUPAC3-(4-sulfanylbut-1-enyl)-5-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1cc(C=CCCS)cc(OC(F)(F)F)c1
InChIInChI=1S/C12H11F3O2S/c13-12(14,15)17-11-6-9(3-1-2-4-18)5-10(7-11)8-16/h1,3,5-8,18H,2,4H2
InChIKeyXXTGSFGZBYLJAL-UHFFFAOYSA-N
MW276.28 g/mol
LogP3.73
Rot. Bonds5

About 3-(4-sulfanylbut-1-enyl)-5-(trifluoromethoxy)benzaldehyde

3-(4-sulfanylbut-1-enyl)-5-(trifluoromethoxy)benzaldehyde (PubChem CID 170479239) has the molecular formula C12H11F3O2S and a molecular weight of 276.28 g/mol. Its IUPAC name is 3-(4-sulfanylbut-1-enyl)-5-(trifluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name3-(4-sulfanylbut-1-enyl)-5-(trifluoromethoxy)benzaldehyde
PubChem CID170479239
Molecular FormulaC12H11F3O2S
Molecular Weight276.28 g/mol
Exact Mass276.04
IUPAC Name3-(4-sulfanylbut-1-enyl)-5-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1cc(C=CCCS)cc(OC(F)(F)F)c1
InChIInChI=1S/C12H11F3O2S/c13-12(14,15)17-11-6-9(3-1-2-4-18)5-10(7-11)8-16/h1,3,5-8,18H,2,4H2
InChIKeyXXTGSFGZBYLJAL-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-sulfanylbut-1-enyl)-5-(trifluoromethoxy)benzaldehyde?
The IUPAC name of 3-(4-sulfanylbut-1-enyl)-5-(trifluoromethoxy)benzaldehyde (CID 170479239) is 3-(4-sulfanylbut-1-enyl)-5-(trifluoromethoxy)benzaldehyde.
What is the SMILES notation for 3-(4-sulfanylbut-1-enyl)-5-(trifluoromethoxy)benzaldehyde?
The canonical SMILES for 3-(4-sulfanylbut-1-enyl)-5-(trifluoromethoxy)benzaldehyde is O=Cc1cc(C=CCCS)cc(OC(F)(F)F)c1.
What is the InChIKey of 3-(4-sulfanylbut-1-enyl)-5-(trifluoromethoxy)benzaldehyde?
The InChIKey is XXTGSFGZBYLJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2S/c13-12(14,15)17-11-6-9(3-1-2-4-18)5-10(7-11)8-16/h1,3,5-8,18H,2,4H2.
What are the key properties of 3-(4-sulfanylbut-1-enyl)-5-(trifluoromethoxy)benzaldehyde?
3-(4-sulfanylbut-1-enyl)-5-(trifluoromethoxy)benzaldehyde has a molecular weight of 276.28 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-sulfanylbut-1-enyl)-5-(trifluoromethoxy)benzaldehyde is sourced from PubChem (CID 170479239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).