3-(4-cyanophenyl)sulfanyl-2-fluoropropanoic acid

C10H8FNO2S — CID 134107354

IUPAC3-(4-cyanophenyl)sulfanyl-2-fluoropropanoic acid
SMILESN#Cc1ccc(SCC(F)C(=O)O)cc1
InChIInChI=1S/C10H8FNO2S/c11-9(10(13)14)6-15-8-3-1-7(5-12)2-4-8/h1-4,9H,6H2,(H,13,14)
InChIKeyBJARLNTZWBIBCG-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.07
Rot. Bonds4

About 3-(4-cyanophenyl)sulfanyl-2-fluoropropanoic acid

3-(4-cyanophenyl)sulfanyl-2-fluoropropanoic acid (PubChem CID 134107354) has the molecular formula C10H8FNO2S and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-(4-cyanophenyl)sulfanyl-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-(4-cyanophenyl)sulfanyl-2-fluoropropanoic acid
PubChem CID134107354
Molecular FormulaC10H8FNO2S
Molecular Weight225.24 g/mol
Exact Mass225.03
IUPAC Name3-(4-cyanophenyl)sulfanyl-2-fluoropropanoic acid
SMILESN#Cc1ccc(SCC(F)C(=O)O)cc1
InChIInChI=1S/C10H8FNO2S/c11-9(10(13)14)6-15-8-3-1-7(5-12)2-4-8/h1-4,9H,6H2,(H,13,14)
InChIKeyBJARLNTZWBIBCG-UHFFFAOYSA-N
XLogP2.07
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-cyanophenyl)sulfanylpropanoic acid
CID 43188327
4-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile
CID 66105298
(2R)-2-(4-cyanophenyl)-2-hydroxyacetic acid
CID 67741603
(2S)-3-amino-2-(4-cyanophenyl)propanoic acid
CID 57364978
4-[2-(4-fluorophenyl)sulfanylacetyl]benzonitrile
CID 43225044
methyl 2-(4-cyanophenyl)sulfanylacetate
CID 43409182
2-chloro-2-(4-cyanophenyl)acetic acid
CID 89396840
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713
2-(4-cyanophenyl)-4,4,4-trifluorobutanoic acid
CID 175737295
4-hydroxysulfanylbenzonitrile
CID 67172799
4-(2,4,4-trifluoro-3-oxobutyl)benzonitrile
CID 175527432
benzyl 2-(4-cyanophenyl)sulfanylacetate
CID 22666601

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)sulfanyl-2-fluoropropanoic acid?
The IUPAC name of 3-(4-cyanophenyl)sulfanyl-2-fluoropropanoic acid (CID 134107354) is 3-(4-cyanophenyl)sulfanyl-2-fluoropropanoic acid.
What is the SMILES notation for 3-(4-cyanophenyl)sulfanyl-2-fluoropropanoic acid?
The canonical SMILES for 3-(4-cyanophenyl)sulfanyl-2-fluoropropanoic acid is N#Cc1ccc(SCC(F)C(=O)O)cc1.
What is the InChIKey of 3-(4-cyanophenyl)sulfanyl-2-fluoropropanoic acid?
The InChIKey is BJARLNTZWBIBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO2S/c11-9(10(13)14)6-15-8-3-1-7(5-12)2-4-8/h1-4,9H,6H2,(H,13,14).
What are the key properties of 3-(4-cyanophenyl)sulfanyl-2-fluoropropanoic acid?
3-(4-cyanophenyl)sulfanyl-2-fluoropropanoic acid has a molecular weight of 225.24 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)sulfanyl-2-fluoropropanoic acid is sourced from PubChem (CID 134107354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).