ethyl 2-fluoro-5-(4-sulfanylbut-1-enyl)benzoate

C13H15FO2S — CID 170479152

IUPACethyl 2-fluoro-5-(4-sulfanylbut-1-enyl)benzoate
SMILESCCOC(=O)c1cc(C=CCCS)ccc1F
InChIInChI=1S/C13H15FO2S/c1-2-16-13(15)11-9-10(5-3-4-8-17)6-7-12(11)14/h3,5-7,9,17H,2,4,8H2,1H3
InChIKeyCANXPYRHGAAGBV-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.34
Rot. Bonds5

About ethyl 2-fluoro-5-(4-sulfanylbut-1-enyl)benzoate

ethyl 2-fluoro-5-(4-sulfanylbut-1-enyl)benzoate (PubChem CID 170479152) has the molecular formula C13H15FO2S and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 2-fluoro-5-(4-sulfanylbut-1-enyl)benzoate.

Molecular Properties

Compound Nameethyl 2-fluoro-5-(4-sulfanylbut-1-enyl)benzoate
PubChem CID170479152
Molecular FormulaC13H15FO2S
Molecular Weight254.33 g/mol
Exact Mass254.08
IUPAC Nameethyl 2-fluoro-5-(4-sulfanylbut-1-enyl)benzoate
SMILESCCOC(=O)c1cc(C=CCCS)ccc1F
InChIInChI=1S/C13H15FO2S/c1-2-16-13(15)11-9-10(5-3-4-8-17)6-7-12(11)14/h3,5-7,9,17H,2,4,8H2,1H3
InChIKeyCANXPYRHGAAGBV-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-sulfanylbut-1-enyl)benzoate
CID 170478856
ethyl 2-amino-5-(3-sulfanylprop-1-enyl)benzoate
CID 169456048
1-[2-chloro-5-(4-sulfanylbut-1-enyl)phenyl]ethanone
CID 170478619
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
ethyl 2-fluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
CID 170803805
2-methyl-4-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478599
ethyl 5-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate
CID 169458101
methyl 5-(4-azidobut-1-enyl)-2-fluorobenzoate
CID 170485787
ethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid
CID 158020470
tert-butyl N-[2-fluoro-4-(4-sulfanylbut-1-enyl)phenyl]carbamate
CID 170479329
4-(4-methoxy-3-methylphenyl)but-3-ene-1-thiol
CID 170478221
methyl 5-(3-amino-3-oxoprop-1-enyl)-2-fluorobenzoate
CID 169482221

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-5-(4-sulfanylbut-1-enyl)benzoate?
The IUPAC name of ethyl 2-fluoro-5-(4-sulfanylbut-1-enyl)benzoate (CID 170479152) is ethyl 2-fluoro-5-(4-sulfanylbut-1-enyl)benzoate.
What is the SMILES notation for ethyl 2-fluoro-5-(4-sulfanylbut-1-enyl)benzoate?
The canonical SMILES for ethyl 2-fluoro-5-(4-sulfanylbut-1-enyl)benzoate is CCOC(=O)c1cc(C=CCCS)ccc1F.
What is the InChIKey of ethyl 2-fluoro-5-(4-sulfanylbut-1-enyl)benzoate?
The InChIKey is CANXPYRHGAAGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2S/c1-2-16-13(15)11-9-10(5-3-4-8-17)6-7-12(11)14/h3,5-7,9,17H,2,4,8H2,1H3.
What are the key properties of ethyl 2-fluoro-5-(4-sulfanylbut-1-enyl)benzoate?
ethyl 2-fluoro-5-(4-sulfanylbut-1-enyl)benzoate has a molecular weight of 254.33 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-5-(4-sulfanylbut-1-enyl)benzoate is sourced from PubChem (CID 170479152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).