1-(4-amino-2-sulfanylphenyl)-2-chloropropan-1-one

C9H10ClNOS — CID 118804186

IUPAC1-(4-amino-2-sulfanylphenyl)-2-chloropropan-1-one
SMILESCC(Cl)C(=O)c1ccc(N)cc1S
InChIInChI=1S/C9H10ClNOS/c1-5(10)9(12)7-3-2-6(11)4-8(7)13/h2-5,13H,11H2,1H3
InChIKeyALZPRXYQQXQNMB-UHFFFAOYSA-N
MW215.71 g/mol
LogP2.37
Rot. Bonds2

About 1-(4-amino-2-sulfanylphenyl)-2-chloropropan-1-one

1-(4-amino-2-sulfanylphenyl)-2-chloropropan-1-one (PubChem CID 118804186) has the molecular formula C9H10ClNOS and a molecular weight of 215.71 g/mol. Its IUPAC name is 1-(4-amino-2-sulfanylphenyl)-2-chloropropan-1-one.

Molecular Properties

Compound Name1-(4-amino-2-sulfanylphenyl)-2-chloropropan-1-one
PubChem CID118804186
Molecular FormulaC9H10ClNOS
Molecular Weight215.71 g/mol
Exact Mass215.02
IUPAC Name1-(4-amino-2-sulfanylphenyl)-2-chloropropan-1-one
SMILESCC(Cl)C(=O)c1ccc(N)cc1S
InChIInChI=1S/C9H10ClNOS/c1-5(10)9(12)7-3-2-6(11)4-8(7)13/h2-5,13H,11H2,1H3
InChIKeyALZPRXYQQXQNMB-UHFFFAOYSA-N
XLogP2.37
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.71
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(2-chloropropanoyl)benzonitrile
CID 118832387
ethyl 5-amino-2-(2-chloropropanoyl)benzoate
CID 134644200
methyl 4-amino-2-sulfanylbenzoate
CID 91874278
2-[4-amino-2-(2-chloropropanoyl)phenyl]-2-hydroxyacetic acid
CID 118800972
1-[4-amino-2-(2-fluoropropanoyl)phenyl]-2-fluoropropan-1-one
CID 57095758
2-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one
CID 134619728
2-chloro-1-(2,4-diiodophenyl)propan-1-one
CID 131191419
1-(2-acetyl-4-aminophenyl)-2-methylpropan-1-one
CID 177054609
1-[2-(bromomethyl)-3-sulfanylphenyl]-2-chloropropan-1-one
CID 131145701
2-(2-chloropropanoyl)-6-sulfanylbenzonitrile
CID 131169213
1-(2-amino-5-ethylphenyl)-2-chloropropan-1-one
CID 130983756
2-chloro-1-(4-hydroxy-3-sulfanylphenyl)propan-1-one
CID 131076167

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-sulfanylphenyl)-2-chloropropan-1-one?
The IUPAC name of 1-(4-amino-2-sulfanylphenyl)-2-chloropropan-1-one (CID 118804186) is 1-(4-amino-2-sulfanylphenyl)-2-chloropropan-1-one.
What is the SMILES notation for 1-(4-amino-2-sulfanylphenyl)-2-chloropropan-1-one?
The canonical SMILES for 1-(4-amino-2-sulfanylphenyl)-2-chloropropan-1-one is CC(Cl)C(=O)c1ccc(N)cc1S.
What is the InChIKey of 1-(4-amino-2-sulfanylphenyl)-2-chloropropan-1-one?
The InChIKey is ALZPRXYQQXQNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNOS/c1-5(10)9(12)7-3-2-6(11)4-8(7)13/h2-5,13H,11H2,1H3.
What are the key properties of 1-(4-amino-2-sulfanylphenyl)-2-chloropropan-1-one?
1-(4-amino-2-sulfanylphenyl)-2-chloropropan-1-one has a molecular weight of 215.71 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-sulfanylphenyl)-2-chloropropan-1-one is sourced from PubChem (CID 118804186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).