2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoic acid

C12H13FO3S — CID 19604203

IUPAC2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoic acid
SMILESCC(=O)SCC(Cc1ccccc1F)C(=O)O
InChIInChI=1S/C12H13FO3S/c1-8(14)17-7-10(12(15)16)6-9-4-2-3-5-11(9)13/h2-5,10H,6-7H2,1H3,(H,15,16)
InChIKeyMIEYEKDYPCISFB-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.35
Rot. Bonds5

About 2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoic acid

2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoic acid (PubChem CID 19604203) has the molecular formula C12H13FO3S and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoic acid
PubChem CID19604203
Molecular FormulaC12H13FO3S
Molecular Weight256.30 g/mol
Exact Mass256.06
IUPAC Name2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoic acid
SMILESCC(=O)SCC(Cc1ccccc1F)C(=O)O
InChIInChI=1S/C12H13FO3S/c1-8(14)17-7-10(12(15)16)6-9-4-2-3-5-11(9)13/h2-5,10H,6-7H2,1H3,(H,15,16)
InChIKeyMIEYEKDYPCISFB-UHFFFAOYSA-N
XLogP2.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-fluorophenyl)methyl]-3-sulfanylpropanoic acid
CID 15673449
(2R)-2-(aminomethyl)-3-(2-fluorophenyl)propanoic acid
CID 42329482
2-[(2-fluorophenyl)methyl]-5-methylhexanoic acid
CID 60793786
2-[(2-fluorophenyl)methyl]-5-methylhex-5-enoic acid
CID 114473256
2-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid
CID 60793481
2-[(2-fluorophenyl)methyl]-5-hydroxypentanoic acid
CID 79419065
(2S)-2-amino-3-(2-fluorophenyl)propanoic acid
CID 716319
2-[(2-fluorophenyl)methyl]-3-thiophen-2-ylpropanoic acid
CID 60794221
5-amino-2-[(2-fluorophenyl)methyl]-4-oxopentanoic acid
CID 159454907
bis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate
CID 78291296
(2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid
CID 129362856
(5S)-5-amino-2-[(2-fluorophenyl)methyl]-6-methyl-4-oxoheptanoic acid
CID 158593850

Frequently Asked Questions

What is the IUPAC name of 2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoic acid?
The IUPAC name of 2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoic acid (CID 19604203) is 2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoic acid?
The canonical SMILES for 2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoic acid is CC(=O)SCC(Cc1ccccc1F)C(=O)O.
What is the InChIKey of 2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoic acid?
The InChIKey is MIEYEKDYPCISFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3S/c1-8(14)17-7-10(12(15)16)6-9-4-2-3-5-11(9)13/h2-5,10H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoic acid?
2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoic acid has a molecular weight of 256.30 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoic acid is sourced from PubChem (CID 19604203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).