3-[(4-fluoro-2-methylphenyl)methylsulfanyl]propanoic acid

C11H13FO2S — CID 114345698

IUPAC3-[(4-fluoro-2-methylphenyl)methylsulfanyl]propanoic acid
SMILESCc1cc(F)ccc1CSCCC(=O)O
InChIInChI=1S/C11H13FO2S/c1-8-6-10(12)3-2-9(8)7-15-5-4-11(13)14/h2-3,6H,4-5,7H2,1H3,(H,13,14)
InChIKeyKWPRJVYVZAMCHA-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.84
Rot. Bonds5

About 3-[(4-fluoro-2-methylphenyl)methylsulfanyl]propanoic acid

3-[(4-fluoro-2-methylphenyl)methylsulfanyl]propanoic acid (PubChem CID 114345698) has the molecular formula C11H13FO2S and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-[(4-fluoro-2-methylphenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(4-fluoro-2-methylphenyl)methylsulfanyl]propanoic acid
PubChem CID114345698
Molecular FormulaC11H13FO2S
Molecular Weight228.29 g/mol
Exact Mass228.06
IUPAC Name3-[(4-fluoro-2-methylphenyl)methylsulfanyl]propanoic acid
SMILESCc1cc(F)ccc1CSCCC(=O)O
InChIInChI=1S/C11H13FO2S/c1-8-6-10(12)3-2-9(8)7-15-5-4-11(13)14/h2-3,6H,4-5,7H2,1H3,(H,13,14)
InChIKeyKWPRJVYVZAMCHA-UHFFFAOYSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.84
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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-2-methylphenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 3-[(4-fluoro-2-methylphenyl)methylsulfanyl]propanoic acid (CID 114345698) is 3-[(4-fluoro-2-methylphenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(4-fluoro-2-methylphenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(4-fluoro-2-methylphenyl)methylsulfanyl]propanoic acid is Cc1cc(F)ccc1CSCCC(=O)O.
What is the InChIKey of 3-[(4-fluoro-2-methylphenyl)methylsulfanyl]propanoic acid?
The InChIKey is KWPRJVYVZAMCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2S/c1-8-6-10(12)3-2-9(8)7-15-5-4-11(13)14/h2-3,6H,4-5,7H2,1H3,(H,13,14).
What are the key properties of 3-[(4-fluoro-2-methylphenyl)methylsulfanyl]propanoic acid?
3-[(4-fluoro-2-methylphenyl)methylsulfanyl]propanoic acid has a molecular weight of 228.29 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-2-methylphenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 114345698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).