2-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)benzaldehyde

C11H9F3OS — CID 169455997

IUPAC2-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(C(F)(F)F)cc1C=CCS
InChIInChI=1S/C11H9F3OS/c12-11(13,14)10-4-3-9(7-15)8(6-10)2-1-5-16/h1-4,6-7,16H,5H2
InChIKeyCPCPQRBJQDXOJK-UHFFFAOYSA-N
MW246.25 g/mol
LogP3.46
Rot. Bonds3

About 2-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)benzaldehyde

2-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)benzaldehyde (PubChem CID 169455997) has the molecular formula C11H9F3OS and a molecular weight of 246.25 g/mol. Its IUPAC name is 2-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)benzaldehyde
PubChem CID169455997
Molecular FormulaC11H9F3OS
Molecular Weight246.25 g/mol
Exact Mass246.03
IUPAC Name2-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(C(F)(F)F)cc1C=CCS
InChIInChI=1S/C11H9F3OS/c12-11(13,14)10-4-3-9(7-15)8(6-10)2-1-5-16/h1-4,6-7,16H,5H2
InChIKeyCPCPQRBJQDXOJK-UHFFFAOYSA-N
XLogP3.46
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(trifluoromethyl)phthalaldehyde
CID 23496648
3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol
CID 169455779
2-iodo-5-(trifluoromethyl)benzaldehyde
CID 71650906
5-fluoro-2-(3-sulfanylprop-1-enyl)benzaldehyde
CID 169455019
4-methoxy-2-(3-sulfanylprop-1-enyl)benzaldehyde
CID 169455417
5-(trifluoromethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 122475774
3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol
CID 169455788
2-methyl-4-(trifluoromethyl)benzaldehyde
CID 23340632
[2-formyl-4-(trifluoromethyl)phenyl]oxidanium
CID 147170716
4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enal
CID 170482954
3-[2-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol
CID 169455747
[2-formyl-4-(trifluoromethyl)phenyl]boronic acid
CID 53216333

Frequently Asked Questions

What is the IUPAC name of 2-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)benzaldehyde (CID 169455997) is 2-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)benzaldehyde is O=Cc1ccc(C(F)(F)F)cc1C=CCS.
What is the InChIKey of 2-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)benzaldehyde?
The InChIKey is CPCPQRBJQDXOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3OS/c12-11(13,14)10-4-3-9(7-15)8(6-10)2-1-5-16/h1-4,6-7,16H,5H2.
What are the key properties of 2-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)benzaldehyde?
2-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)benzaldehyde has a molecular weight of 246.25 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 169455997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).