S-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate

C12H11FO2S — CID 169457100

IUPACS-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(C=O)c(F)c1
InChIInChI=1S/C12H11FO2S/c1-9(15)16-6-2-3-10-4-5-11(8-14)12(13)7-10/h2-5,7-8H,6H2,1H3
InChIKeyMKFHSSFAPDFUJE-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.93
Rot. Bonds4

About S-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate

S-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate (PubChem CID 169457100) has the molecular formula C12H11FO2S and a molecular weight of 238.28 g/mol. Its IUPAC name is S-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
PubChem CID169457100
Molecular FormulaC12H11FO2S
Molecular Weight238.28 g/mol
Exact Mass238.05
IUPAC NameS-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(C=O)c(F)c1
InChIInChI=1S/C12H11FO2S/c1-9(15)16-6-2-3-10-4-5-11(8-14)12(13)7-10/h2-5,7-8H,6H2,1H3
InChIKeyMKFHSSFAPDFUJE-UHFFFAOYSA-N
XLogP2.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(2-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
CID 169457093
S-[3-[4-(difluoromethyl)-3-fluorophenyl]prop-2-enyl] ethanethioate
CID 169457430
S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate
CID 169456877
S-[3-(3-formyl-4-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457464
S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457081
S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate
CID 169457005
4-(4-azidobut-1-enyl)-2-fluorobenzaldehyde
CID 170485168
methyl 4-(3-acetylsulfanylprop-1-enyl)-3-fluorobenzoate
CID 169457732
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate
CID 169456703
S-[3-(2-acetyl-4-fluorophenyl)prop-2-enyl] ethanethioate
CID 169457510
3-(3-acetylsulfanylprop-1-enyl)-2,6-difluorobenzoic acid
CID 169457760
2-[2-(3-acetylsulfanylprop-1-enyl)-5-chlorophenyl]acetic acid
CID 169457725

Frequently Asked Questions

What is the IUPAC name of S-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate (CID 169457100) is S-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccc(C=O)c(F)c1.
What is the InChIKey of S-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate?
The InChIKey is MKFHSSFAPDFUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO2S/c1-9(15)16-6-2-3-10-4-5-11(8-14)12(13)7-10/h2-5,7-8H,6H2,1H3.
What are the key properties of S-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate?
S-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate has a molecular weight of 238.28 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).