2-[(2-fluorophenyl)methyl]-3-sulfanylpropanoic acid

C10H11FO2S — CID 15673449

IUPAC2-[(2-fluorophenyl)methyl]-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)Cc1ccccc1F
InChIInChI=1S/C10H11FO2S/c11-9-4-2-1-3-7(9)5-8(6-14)10(12)13/h1-4,8,14H,5-6H2,(H,12,13)
InChIKeyPHJSEFFSDHUXJY-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.00
Rot. Bonds4

About 2-[(2-fluorophenyl)methyl]-3-sulfanylpropanoic acid

2-[(2-fluorophenyl)methyl]-3-sulfanylpropanoic acid (PubChem CID 15673449) has the molecular formula C10H11FO2S and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-3-sulfanylpropanoic acid
PubChem CID15673449
Molecular FormulaC10H11FO2S
Molecular Weight214.26 g/mol
Exact Mass214.05
IUPAC Name2-[(2-fluorophenyl)methyl]-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)Cc1ccccc1F
InChIInChI=1S/C10H11FO2S/c11-9-4-2-1-3-7(9)5-8(6-14)10(12)13/h1-4,8,14H,5-6H2,(H,12,13)
InChIKeyPHJSEFFSDHUXJY-UHFFFAOYSA-N
XLogP2.00
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(aminomethyl)-3-(2-fluorophenyl)propanoic acid
CID 42329482
2-[(2-fluorophenyl)methyl]-5-hydroxypentanoic acid
CID 79419065
2-[(2-fluorophenyl)methyl]-5-methylhexanoic acid
CID 60793786
5-amino-2-[(2-fluorophenyl)methyl]-4-oxopentanoic acid
CID 159454907
2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoic acid
CID 19604203
2-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid
CID 60793481
2-[(2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590740
2-[(2-fluorophenyl)methyl]-5-methylhex-5-enoic acid
CID 114473256
2-[(2-fluorophenyl)methyl]-3-thiophen-2-ylpropanoic acid
CID 60794221
(2S)-2-amino-3-(2-fluorophenyl)propanoic acid
CID 716319
2-[(2-chloro-5-fluorophenyl)methyl]-3-(2-fluorophenyl)propanoic acid
CID 102616907
bis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate
CID 78291296

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-3-sulfanylpropanoic acid (CID 15673449) is 2-[(2-fluorophenyl)methyl]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-3-sulfanylpropanoic acid is O=C(O)C(CS)Cc1ccccc1F.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-3-sulfanylpropanoic acid?
The InChIKey is PHJSEFFSDHUXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO2S/c11-9-4-2-1-3-7(9)5-8(6-14)10(12)13/h1-4,8,14H,5-6H2,(H,12,13).
What are the key properties of 2-[(2-fluorophenyl)methyl]-3-sulfanylpropanoic acid?
2-[(2-fluorophenyl)methyl]-3-sulfanylpropanoic acid has a molecular weight of 214.26 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-3-sulfanylpropanoic acid is sourced from PubChem (CID 15673449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).