1-(4-amino-3-sulfanylphenyl)-3-chloropropan-2-one

C9H10ClNOS — CID 130849043

IUPAC1-(4-amino-3-sulfanylphenyl)-3-chloropropan-2-one
SMILESNc1ccc(CC(=O)CCl)cc1S
InChIInChI=1S/C9H10ClNOS/c10-5-7(12)3-6-1-2-8(11)9(13)4-6/h1-2,4,13H,3,5,11H2
InChIKeyZBZFLQFMZLLSEJ-UHFFFAOYSA-N
MW215.71 g/mol
LogP1.91
Rot. Bonds3

About 1-(4-amino-3-sulfanylphenyl)-3-chloropropan-2-one

1-(4-amino-3-sulfanylphenyl)-3-chloropropan-2-one (PubChem CID 130849043) has the molecular formula C9H10ClNOS and a molecular weight of 215.71 g/mol. Its IUPAC name is 1-(4-amino-3-sulfanylphenyl)-3-chloropropan-2-one.

Molecular Properties

Compound Name1-(4-amino-3-sulfanylphenyl)-3-chloropropan-2-one
PubChem CID130849043
Molecular FormulaC9H10ClNOS
Molecular Weight215.71 g/mol
Exact Mass215.02
IUPAC Name1-(4-amino-3-sulfanylphenyl)-3-chloropropan-2-one
SMILESNc1ccc(CC(=O)CCl)cc1S
InChIInChI=1S/C9H10ClNOS/c10-5-7(12)3-6-1-2-8(11)9(13)4-6/h1-2,4,13H,3,5,11H2
InChIKeyZBZFLQFMZLLSEJ-UHFFFAOYSA-N
XLogP1.91
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.71
LogP ≤ 51.91
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

1-chloro-3-(4-methyl-3-sulfanylphenyl)propan-2-one
CID 131010200
1-(4-amino-3-methylphenyl)-3-chloropropan-2-one
CID 118838029
2-amino-5-(2-chloroethyl)benzenethiol
CID 116994226
methyl 2-amino-4-(3-chloro-2-oxopropyl)benzoate
CID 134648563
1-[3-amino-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 118832405
4-(4-amino-3-sulfanylphenyl)butan-2-one
CID 116994252
1-(3-bromo-4-iodophenyl)-3-chloropropan-2-one
CID 118854825
2-[(4-amino-3-sulfanylphenyl)methyl]butanoic acid
CID 116998456
1-[3-(bromomethyl)-4-ethylphenyl]-3-chloropropan-2-one
CID 131573477
1-chloro-3-(5-chloro-2-sulfanylphenyl)propan-2-one
CID 131190522
ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134614553
1-chloro-3-(4-methoxy-3-methylphenyl)propan-2-one
CID 134627536

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-sulfanylphenyl)-3-chloropropan-2-one?
The IUPAC name of 1-(4-amino-3-sulfanylphenyl)-3-chloropropan-2-one (CID 130849043) is 1-(4-amino-3-sulfanylphenyl)-3-chloropropan-2-one.
What is the SMILES notation for 1-(4-amino-3-sulfanylphenyl)-3-chloropropan-2-one?
The canonical SMILES for 1-(4-amino-3-sulfanylphenyl)-3-chloropropan-2-one is Nc1ccc(CC(=O)CCl)cc1S.
What is the InChIKey of 1-(4-amino-3-sulfanylphenyl)-3-chloropropan-2-one?
The InChIKey is ZBZFLQFMZLLSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNOS/c10-5-7(12)3-6-1-2-8(11)9(13)4-6/h1-2,4,13H,3,5,11H2.
What are the key properties of 1-(4-amino-3-sulfanylphenyl)-3-chloropropan-2-one?
1-(4-amino-3-sulfanylphenyl)-3-chloropropan-2-one has a molecular weight of 215.71 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-sulfanylphenyl)-3-chloropropan-2-one is sourced from PubChem (CID 130849043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).