4-fluoro-3-(4-sulfanylbut-1-enyl)benzoic acid

C11H11FO2S — CID 170478564

IUPAC4-fluoro-3-(4-sulfanylbut-1-enyl)benzoic acid
SMILESO=C(O)c1ccc(F)c(C=CCCS)c1
InChIInChI=1S/C11H11FO2S/c12-10-5-4-9(11(13)14)7-8(10)3-1-2-6-15/h1,3-5,7,15H,2,6H2,(H,13,14)
InChIKeyUIXGMOGDPCVWQH-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.86
Rot. Bonds4

About 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoic acid

4-fluoro-3-(4-sulfanylbut-1-enyl)benzoic acid (PubChem CID 170478564) has the molecular formula C11H11FO2S and a molecular weight of 226.27 g/mol. Its IUPAC name is 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(4-sulfanylbut-1-enyl)benzoic acid
PubChem CID170478564
Molecular FormulaC11H11FO2S
Molecular Weight226.27 g/mol
Exact Mass226.05
IUPAC Name4-fluoro-3-(4-sulfanylbut-1-enyl)benzoic acid
SMILESO=C(O)c1ccc(F)c(C=CCCS)c1
InChIInChI=1S/C11H11FO2S/c12-10-5-4-9(11(13)14)7-8(10)3-1-2-6-15/h1,3-5,7,15H,2,6H2,(H,13,14)
InChIKeyUIXGMOGDPCVWQH-UHFFFAOYSA-N
XLogP2.86
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-sulfanylbut-1-enyl)terephthalic acid
CID 170479147
methyl 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoate
CID 170478847
4-methoxy-3-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478902
3-methoxy-4-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478901
4-(2,4,5-trifluorophenyl)but-3-ene-1-thiol
CID 170478114
4-[5-(aminomethyl)-2-fluorophenyl]but-3-ene-1-thiol
CID 170478319
2-(4-aminobut-1-enyl)terephthalic acid
CID 170487722
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid
CID 170492492
3-(4-bromobut-1-enyl)-4-hydroxybenzoic acid
CID 170497766
5-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478610
4-(5-amino-2,4-difluorophenyl)but-3-ene-1-thiol
CID 170478364
(E)-4-(2,5-difluorophenyl)but-3-enoic acid
CID 82282110

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoic acid?
The IUPAC name of 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoic acid (CID 170478564) is 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoic acid?
The canonical SMILES for 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoic acid is O=C(O)c1ccc(F)c(C=CCCS)c1.
What is the InChIKey of 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoic acid?
The InChIKey is UIXGMOGDPCVWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO2S/c12-10-5-4-9(11(13)14)7-8(10)3-1-2-6-15/h1,3-5,7,15H,2,6H2,(H,13,14).
What are the key properties of 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoic acid?
4-fluoro-3-(4-sulfanylbut-1-enyl)benzoic acid has a molecular weight of 226.27 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoic acid is sourced from PubChem (CID 170478564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).