3-[2-fluoro-4-(3-sulfanylprop-1-ynyl)phenyl]propanoic acid

C12H11FO2S — CID 169487380

IUPAC3-[2-fluoro-4-(3-sulfanylprop-1-ynyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C#CCS)cc1F
InChIInChI=1S/C12H11FO2S/c13-11-8-9(2-1-7-16)3-4-10(11)5-6-12(14)15/h3-4,8,16H,5-7H2,(H,14,15)
InChIKeyHUKJYXNIZVZGJB-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.12
Rot. Bonds3

About 3-[2-fluoro-4-(3-sulfanylprop-1-ynyl)phenyl]propanoic acid

3-[2-fluoro-4-(3-sulfanylprop-1-ynyl)phenyl]propanoic acid (PubChem CID 169487380) has the molecular formula C12H11FO2S and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-[2-fluoro-4-(3-sulfanylprop-1-ynyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-(3-sulfanylprop-1-ynyl)phenyl]propanoic acid
PubChem CID169487380
Molecular FormulaC12H11FO2S
Molecular Weight238.28 g/mol
Exact Mass238.05
IUPAC Name3-[2-fluoro-4-(3-sulfanylprop-1-ynyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C#CCS)cc1F
InChIInChI=1S/C12H11FO2S/c13-11-8-9(2-1-7-16)3-4-10(11)5-6-12(14)15/h3-4,8,16H,5-7H2,(H,14,15)
InChIKeyHUKJYXNIZVZGJB-UHFFFAOYSA-N
XLogP2.12
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(3,5-dichlorophenyl)ethynyl]-2-fluorophenyl]propanoic acid
CID 66562392
3-[4-(chloromethyl)-3-fluorophenyl]prop-2-yne-1-thiol
CID 169486373
2-fluoro-5-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486783
3-(2,4-difluorophenyl)propanoic acid;hydrochloride
CID 175907360
3-(2-fluoro-4-iodophenyl)propanoic acid
CID 91883071
3-[2-(carboxymethyl)-4-fluorophenyl]propanoic acid
CID 91883856
3-(2-fluorophenyl)propanoic acid
CID 2063866
9-(4-bromo-3-fluorophenyl)non-8-ynoic acid
CID 156692952
4-(2-fluoro-4-hydroxyphenyl)butanoic acid
CID 83699430
ethyl 3-[2-fluoro-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]phenyl]propanoate
CID 86711706
3-(2,4-difluoro-5-hydroxyphenyl)propanoic acid
CID 117290600
3-[4-(aminomethyl)-3-fluorophenyl]prop-2-yn-1-ol
CID 169485026

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(3-sulfanylprop-1-ynyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-(3-sulfanylprop-1-ynyl)phenyl]propanoic acid (CID 169487380) is 3-[2-fluoro-4-(3-sulfanylprop-1-ynyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-(3-sulfanylprop-1-ynyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-(3-sulfanylprop-1-ynyl)phenyl]propanoic acid is O=C(O)CCc1ccc(C#CCS)cc1F.
What is the InChIKey of 3-[2-fluoro-4-(3-sulfanylprop-1-ynyl)phenyl]propanoic acid?
The InChIKey is HUKJYXNIZVZGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO2S/c13-11-8-9(2-1-7-16)3-4-10(11)5-6-12(14)15/h3-4,8,16H,5-7H2,(H,14,15).
What are the key properties of 3-[2-fluoro-4-(3-sulfanylprop-1-ynyl)phenyl]propanoic acid?
3-[2-fluoro-4-(3-sulfanylprop-1-ynyl)phenyl]propanoic acid has a molecular weight of 238.28 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(3-sulfanylprop-1-ynyl)phenyl]propanoic acid is sourced from PubChem (CID 169487380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).