3-[(2-fluorophenyl)methylsulfanyl]propanoic acid

C10H11FO2S — CID 3239663

IUPAC3-[(2-fluorophenyl)methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1ccccc1F
InChIInChI=1S/C10H11FO2S/c11-9-4-2-1-3-8(9)7-14-6-5-10(12)13/h1-4H,5-7H2,(H,12,13)
InChIKeyRIJPVJNBTBNSPA-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.53
Rot. Bonds5

About 3-[(2-fluorophenyl)methylsulfanyl]propanoic acid

3-[(2-fluorophenyl)methylsulfanyl]propanoic acid (PubChem CID 3239663) has the molecular formula C10H11FO2S and a molecular weight of 214.26 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanyl]propanoic acid
PubChem CID3239663
Molecular FormulaC10H11FO2S
Molecular Weight214.26 g/mol
Exact Mass214.05
IUPAC Name3-[(2-fluorophenyl)methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1ccccc1F
InChIInChI=1S/C10H11FO2S/c11-9-4-2-1-3-8(9)7-14-6-5-10(12)13/h1-4H,5-7H2,(H,12,13)
InChIKeyRIJPVJNBTBNSPA-UHFFFAOYSA-N
XLogP2.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid
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3-[(4-bromo-2-fluorophenyl)methylsulfanyl]propanoic acid
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2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177981
3-(2-fluorophenyl)propanoic acid
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2-[(2-fluorophenyl)methylsulfanyl]ethanamine;hydrochloride
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3-[(2-ethoxyphenyl)methylsulfanyl]propanoic acid
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2-[2-(2-fluorophenyl)ethylsulfanyl]acetic acid
CID 82158540
(2R)-2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 119271967
3-(quinolin-4-ylmethylsulfanyl)propanoic acid
CID 79235628
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxypropanamide
CID 132651623
2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine;hydroiodide
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2-deuterio-2-(2-fluorophenyl)acetic acid
CID 139238506

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]propanoic acid (CID 3239663) is 3-[(2-fluorophenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanyl]propanoic acid is O=C(O)CCSCc1ccccc1F.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanyl]propanoic acid?
The InChIKey is RIJPVJNBTBNSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO2S/c11-9-4-2-1-3-8(9)7-14-6-5-10(12)13/h1-4H,5-7H2,(H,12,13).
What are the key properties of 3-[(2-fluorophenyl)methylsulfanyl]propanoic acid?
3-[(2-fluorophenyl)methylsulfanyl]propanoic acid has a molecular weight of 214.26 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 3239663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).