3-[(E)-but-2-enyl]sulfanyl-4-fluorobenzoic acid

C11H11FO2S — CID 80556531

IUPAC3-[(E)-but-2-enyl]sulfanyl-4-fluorobenzoic acid
SMILESC/C=C/CSc1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H11FO2S/c1-2-3-6-15-10-7-8(11(13)14)4-5-9(10)12/h2-5,7H,6H2,1H3,(H,13,14)/b3-2+
InChIKeyIAMKWHRRGBOWAC-NSCUHMNNSA-N
MW226.27 g/mol
LogP3.19
Rot. Bonds4

About 3-[(E)-but-2-enyl]sulfanyl-4-fluorobenzoic acid

3-[(E)-but-2-enyl]sulfanyl-4-fluorobenzoic acid (PubChem CID 80556531) has the molecular formula C11H11FO2S and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-[(E)-but-2-enyl]sulfanyl-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(E)-but-2-enyl]sulfanyl-4-fluorobenzoic acid
PubChem CID80556531
Molecular FormulaC11H11FO2S
Molecular Weight226.27 g/mol
Exact Mass226.05
IUPAC Name3-[(E)-but-2-enyl]sulfanyl-4-fluorobenzoic acid
SMILESC/C=C/CSc1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H11FO2S/c1-2-3-6-15-10-7-8(11(13)14)4-5-9(10)12/h2-5,7H,6H2,1H3,(H,13,14)/b3-2+
InChIKeyIAMKWHRRGBOWAC-NSCUHMNNSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80557243
3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80556427
4-fluoro-3-hexylsulfanylbenzoic acid
CID 80556462
3-decylsulfanyl-4-fluorobenzoic acid
CID 80554735
4-fluoro-3-(4-methoxy-4-oxobutyl)sulfanylbenzoic acid
CID 80556984
3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
CID 80557073
4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid
CID 80557072
4-fluoro-3-[2-(trifluoromethoxy)ethylsulfanyl]benzoic acid
CID 80557090
4-fluoro-3-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557100
6-but-2-enylsulfanylpyridine-3-carboxylic acid
CID 61305104
3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80556469
3-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557227

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enyl]sulfanyl-4-fluorobenzoic acid?
The IUPAC name of 3-[(E)-but-2-enyl]sulfanyl-4-fluorobenzoic acid (CID 80556531) is 3-[(E)-but-2-enyl]sulfanyl-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(E)-but-2-enyl]sulfanyl-4-fluorobenzoic acid?
The canonical SMILES for 3-[(E)-but-2-enyl]sulfanyl-4-fluorobenzoic acid is C/C=C/CSc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[(E)-but-2-enyl]sulfanyl-4-fluorobenzoic acid?
The InChIKey is IAMKWHRRGBOWAC-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H11FO2S/c1-2-3-6-15-10-7-8(11(13)14)4-5-9(10)12/h2-5,7H,6H2,1H3,(H,13,14)/b3-2+.
What are the key properties of 3-[(E)-but-2-enyl]sulfanyl-4-fluorobenzoic acid?
3-[(E)-but-2-enyl]sulfanyl-4-fluorobenzoic acid has a molecular weight of 226.27 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enyl]sulfanyl-4-fluorobenzoic acid is sourced from PubChem (CID 80556531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).