2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetic acid

C8H7ClFNO2S — CID 57220993

IUPAC2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetic acid
SMILESNc1cc(C(S)C(=O)O)c(Cl)cc1F
InChIInChI=1S/C8H7ClFNO2S/c9-4-2-5(10)6(11)1-3(4)7(14)8(12)13/h1-2,7,14H,11H2,(H,12,13)
InChIKeyGJRQGUJXSFRNQQ-UHFFFAOYSA-N
MW235.67 g/mol
LogP2.12
Rot. Bonds2

About 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetic acid

2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetic acid (PubChem CID 57220993) has the molecular formula C8H7ClFNO2S and a molecular weight of 235.67 g/mol. Its IUPAC name is 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetic acid.

Molecular Properties

Compound Name2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetic acid
PubChem CID57220993
Molecular FormulaC8H7ClFNO2S
Molecular Weight235.67 g/mol
Exact Mass234.99
IUPAC Name2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetic acid
SMILESNc1cc(C(S)C(=O)O)c(Cl)cc1F
InChIInChI=1S/C8H7ClFNO2S/c9-4-2-5(10)6(11)1-3(4)7(14)8(12)13/h1-2,7,14H,11H2,(H,12,13)
InChIKeyGJRQGUJXSFRNQQ-UHFFFAOYSA-N
XLogP2.12
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetic acid?
The IUPAC name of 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetic acid (CID 57220993) is 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetic acid.
What is the SMILES notation for 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetic acid?
The canonical SMILES for 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetic acid is Nc1cc(C(S)C(=O)O)c(Cl)cc1F.
What is the InChIKey of 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetic acid?
The InChIKey is GJRQGUJXSFRNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFNO2S/c9-4-2-5(10)6(11)1-3(4)7(14)8(12)13/h1-2,7,14H,11H2,(H,12,13).
What are the key properties of 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetic acid?
2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetic acid has a molecular weight of 235.67 g/mol, XLogP of 2.12, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetic acid is sourced from PubChem (CID 57220993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).