methyl 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoate

C12H13FO2S — CID 170478847

IUPACmethyl 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoate
SMILESCOC(=O)c1ccc(F)c(C=CCCS)c1
InChIInChI=1S/C12H13FO2S/c1-15-12(14)10-5-6-11(13)9(8-10)4-2-3-7-16/h2,4-6,8,16H,3,7H2,1H3
InChIKeyQGDXZMYRFRCTPE-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.95
Rot. Bonds4

About methyl 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoate

methyl 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoate (PubChem CID 170478847) has the molecular formula C12H13FO2S and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoate
PubChem CID170478847
Molecular FormulaC12H13FO2S
Molecular Weight240.30 g/mol
Exact Mass240.06
IUPAC Namemethyl 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoate
SMILESCOC(=O)c1ccc(F)c(C=CCCS)c1
InChIInChI=1S/C12H13FO2S/c1-15-12(14)10-5-6-11(13)9(8-10)4-2-3-7-16/h2,4-6,8,16H,3,7H2,1H3
InChIKeyQGDXZMYRFRCTPE-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.95
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

4-fluoro-3-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478564
methyl 3-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoate
CID 170480639
methyl 3-(3-acetylsulfanylprop-1-enyl)-4-fluorobenzoate
CID 169457731
methyl 3-(4-sulfanylbut-1-enyl)benzoate
CID 170478585
4-methoxy-3-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478902
methyl 4-(4-aminobut-1-enyl)-3-methylbenzoate
CID 170487455
methyl 4-(3-acetylsulfanylprop-1-enyl)-3-fluorobenzoate
CID 169457732
methyl 3-(4-bromobut-1-enyl)-4-methoxybenzoate
CID 170498290
4-(2,4,5-trifluorophenyl)but-3-ene-1-thiol
CID 170478114
methyl 3-[(E)-3-(dimethylamino)prop-1-enyl]-4-methoxybenzoate
CID 10586709
3-methoxy-4-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478901
4-[5-(aminomethyl)-2-fluorophenyl]but-3-ene-1-thiol
CID 170478319

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoate?
The IUPAC name of methyl 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoate (CID 170478847) is methyl 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoate.
What is the SMILES notation for methyl 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoate?
The canonical SMILES for methyl 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoate is COC(=O)c1ccc(F)c(C=CCCS)c1.
What is the InChIKey of methyl 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoate?
The InChIKey is QGDXZMYRFRCTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO2S/c1-15-12(14)10-5-6-11(13)9(8-10)4-2-3-7-16/h2,4-6,8,16H,3,7H2,1H3.
What are the key properties of methyl 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoate?
methyl 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoate has a molecular weight of 240.30 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoate is sourced from PubChem (CID 170478847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).