2-(3-amino-4-fluorophenyl)-2-chloroethanethioic S-acid

C8H7ClFNOS — CID 21276588

IUPAC2-(3-amino-4-fluorophenyl)-2-chloroethanethioic S-acid
SMILESNc1cc(C(Cl)C(=O)S)ccc1F
InChIInChI=1S/C8H7ClFNOS/c9-7(8(12)13)4-1-2-5(10)6(11)3-4/h1-3,7H,11H2,(H,12,13)
InChIKeyHFEKZRSQRJGTOR-UHFFFAOYSA-N
MW219.67 g/mol
LogP2.14
Rot. Bonds2

About 2-(3-amino-4-fluorophenyl)-2-chloroethanethioic S-acid

2-(3-amino-4-fluorophenyl)-2-chloroethanethioic S-acid (PubChem CID 21276588) has the molecular formula C8H7ClFNOS and a molecular weight of 219.67 g/mol. Its IUPAC name is 2-(3-amino-4-fluorophenyl)-2-chloroethanethioic S-acid.

Molecular Properties

Compound Name2-(3-amino-4-fluorophenyl)-2-chloroethanethioic S-acid
PubChem CID21276588
Molecular FormulaC8H7ClFNOS
Molecular Weight219.67 g/mol
Exact Mass218.99
IUPAC Name2-(3-amino-4-fluorophenyl)-2-chloroethanethioic S-acid
SMILESNc1cc(C(Cl)C(=O)S)ccc1F
InChIInChI=1S/C8H7ClFNOS/c9-7(8(12)13)4-1-2-5(10)6(11)3-4/h1-3,7H,11H2,(H,12,13)
InChIKeyHFEKZRSQRJGTOR-UHFFFAOYSA-N
XLogP2.14
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.67
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-(3-amino-4-fluorophenyl)butane-1,2,4-triol
CID 171872014
(3-amino-4-fluorophenyl)-methoxymethanol
CID 123185481
1-(3-amino-4-methylphenyl)-1-chloropropan-2-one
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5-(1-amino-2-methylpropyl)-2-fluoroaniline
CID 55283419
4-(3-amino-4-fluorophenyl)-4-hydroxy-N,N-dimethylbutanamide
CID 82117394
tert-butyl (3R)-3-(3-amino-4-fluorophenyl)butanoate
CID 58288302
(1S,2S)-2-amino-1-(3-amino-4-fluorophenyl)butan-1-ol
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2-chloro-2-(3-fluorophenyl)acetamide
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1-[3-amino-4-(chloromethyl)phenyl]-1-chloropropan-2-one
CID 131092418

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-fluorophenyl)-2-chloroethanethioic S-acid?
The IUPAC name of 2-(3-amino-4-fluorophenyl)-2-chloroethanethioic S-acid (CID 21276588) is 2-(3-amino-4-fluorophenyl)-2-chloroethanethioic S-acid.
What is the SMILES notation for 2-(3-amino-4-fluorophenyl)-2-chloroethanethioic S-acid?
The canonical SMILES for 2-(3-amino-4-fluorophenyl)-2-chloroethanethioic S-acid is Nc1cc(C(Cl)C(=O)S)ccc1F.
What is the InChIKey of 2-(3-amino-4-fluorophenyl)-2-chloroethanethioic S-acid?
The InChIKey is HFEKZRSQRJGTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFNOS/c9-7(8(12)13)4-1-2-5(10)6(11)3-4/h1-3,7H,11H2,(H,12,13).
What are the key properties of 2-(3-amino-4-fluorophenyl)-2-chloroethanethioic S-acid?
2-(3-amino-4-fluorophenyl)-2-chloroethanethioic S-acid has a molecular weight of 219.67 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-fluorophenyl)-2-chloroethanethioic S-acid is sourced from PubChem (CID 21276588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).