3-(2-amino-4,5-difluorophenyl)sulfanylpropanoic acid

C9H9F2NO2S — CID 164874487

IUPAC3-(2-amino-4,5-difluorophenyl)sulfanylpropanoic acid
SMILESNc1cc(F)c(F)cc1SCCC(=O)O
InChIInChI=1S/C9H9F2NO2S/c10-5-3-7(12)8(4-6(5)11)15-2-1-9(13)14/h3-4H,1-2,12H2,(H,13,14)
InChIKeyIKEQPSCNGAIPDS-UHFFFAOYSA-N
MW233.24 g/mol
LogP2.11
Rot. Bonds4

About 3-(2-amino-4,5-difluorophenyl)sulfanylpropanoic acid

3-(2-amino-4,5-difluorophenyl)sulfanylpropanoic acid (PubChem CID 164874487) has the molecular formula C9H9F2NO2S and a molecular weight of 233.24 g/mol. Its IUPAC name is 3-(2-amino-4,5-difluorophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(2-amino-4,5-difluorophenyl)sulfanylpropanoic acid
PubChem CID164874487
Molecular FormulaC9H9F2NO2S
Molecular Weight233.24 g/mol
Exact Mass233.03
IUPAC Name3-(2-amino-4,5-difluorophenyl)sulfanylpropanoic acid
SMILESNc1cc(F)c(F)cc1SCCC(=O)O
InChIInChI=1S/C9H9F2NO2S/c10-5-3-7(12)8(4-6(5)11)15-2-1-9(13)14/h3-4H,1-2,12H2,(H,13,14)
InChIKeyIKEQPSCNGAIPDS-UHFFFAOYSA-N
XLogP2.11
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-amino-3-fluoro-2-methylphenyl)sulfanylpropanoic acid
CID 163394522
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 61320071
3-(5-bromo-2-fluorophenyl)sulfanylpropanoic acid
CID 116852893
2-ethylsulfanyl-4,5-difluoroaniline
CID 130536650
3-(2-amino-4-methoxycarbonylphenyl)sulfanylpropanoic acid
CID 145147902
2-(2-amino-4,5-difluorophenyl)sulfanyl-N,N-diethylacetamide
CID 112751943
3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid
CID 549214
3-(2-amino-4-phenylmethoxyphenyl)sulfanylpropanoic acid
CID 123522438
5-(2-amino-4-bromophenyl)sulfanylpentanoic acid
CID 61317426
3-(3-chloro-2-fluorophenyl)sulfanylpropanoic acid
CID 166499778
3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid
CID 16778450
3-(2-amino-5-fluorophenyl)sulfanyl-N,N-dimethylpropanamide
CID 79147838

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4,5-difluorophenyl)sulfanylpropanoic acid?
The IUPAC name of 3-(2-amino-4,5-difluorophenyl)sulfanylpropanoic acid (CID 164874487) is 3-(2-amino-4,5-difluorophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(2-amino-4,5-difluorophenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(2-amino-4,5-difluorophenyl)sulfanylpropanoic acid is Nc1cc(F)c(F)cc1SCCC(=O)O.
What is the InChIKey of 3-(2-amino-4,5-difluorophenyl)sulfanylpropanoic acid?
The InChIKey is IKEQPSCNGAIPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO2S/c10-5-3-7(12)8(4-6(5)11)15-2-1-9(13)14/h3-4H,1-2,12H2,(H,13,14).
What are the key properties of 3-(2-amino-4,5-difluorophenyl)sulfanylpropanoic acid?
3-(2-amino-4,5-difluorophenyl)sulfanylpropanoic acid has a molecular weight of 233.24 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4,5-difluorophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 164874487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).