1-(2-amino-5-sulfanylphenyl)-1-chloropropan-2-one

C9H10ClNOS — CID 131190312

IUPAC1-(2-amino-5-sulfanylphenyl)-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1cc(S)ccc1N
InChIInChI=1S/C9H10ClNOS/c1-5(12)9(10)7-4-6(13)2-3-8(7)11/h2-4,9,13H,11H2,1H3
InChIKeyCAYPIHUAMNNIPP-UHFFFAOYSA-N
MW215.71 g/mol
LogP2.43
Rot. Bonds2

About 1-(2-amino-5-sulfanylphenyl)-1-chloropropan-2-one

1-(2-amino-5-sulfanylphenyl)-1-chloropropan-2-one (PubChem CID 131190312) has the molecular formula C9H10ClNOS and a molecular weight of 215.71 g/mol. Its IUPAC name is 1-(2-amino-5-sulfanylphenyl)-1-chloropropan-2-one.

Molecular Properties

Compound Name1-(2-amino-5-sulfanylphenyl)-1-chloropropan-2-one
PubChem CID131190312
Molecular FormulaC9H10ClNOS
Molecular Weight215.71 g/mol
Exact Mass215.02
IUPAC Name1-(2-amino-5-sulfanylphenyl)-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1cc(S)ccc1N
InChIInChI=1S/C9H10ClNOS/c1-5(12)9(10)7-4-6(13)2-3-8(7)11/h2-4,9,13H,11H2,1H3
InChIKeyCAYPIHUAMNNIPP-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
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-1-(2-chloro-5-sulfanylphenyl)propan-2-one
CID 130967617
1-[2-amino-5-(chloromethyl)phenyl]-1-chloropropan-2-one
CID 131168225
1-chloro-1-(2-iodo-4-sulfanylphenyl)propan-2-one
CID 131095379
ethyl 2-(1-chloro-2-oxopropyl)-5-sulfanylbenzoate
CID 134642603
1-[2,3-bis(sulfanyl)phenyl]-1-chloropropan-2-one
CID 130936777
1-chloro-1-[5-(difluoromethyl)-2-sulfanylphenyl]propan-2-one
CID 166640553
1-[4-amino-2-(chloromethyl)phenyl]-1-chloropropan-2-one
CID 118804167
1-(3-amino-4-methylphenyl)-1-chloropropan-2-one
CID 118815436
1-(2-amino-3-methylphenyl)-1-chloropropan-2-one
CID 130785658
1-chloro-1-(4-iodo-2-methylphenyl)propan-2-one
CID 131034107
1-(2-bromo-4-iodophenyl)-1-chloropropan-2-one
CID 130894281
1-bromo-1-(2-fluoro-5-sulfanylphenyl)propan-2-one
CID 131170056

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-sulfanylphenyl)-1-chloropropan-2-one?
The IUPAC name of 1-(2-amino-5-sulfanylphenyl)-1-chloropropan-2-one (CID 131190312) is 1-(2-amino-5-sulfanylphenyl)-1-chloropropan-2-one.
What is the SMILES notation for 1-(2-amino-5-sulfanylphenyl)-1-chloropropan-2-one?
The canonical SMILES for 1-(2-amino-5-sulfanylphenyl)-1-chloropropan-2-one is CC(=O)C(Cl)c1cc(S)ccc1N.
What is the InChIKey of 1-(2-amino-5-sulfanylphenyl)-1-chloropropan-2-one?
The InChIKey is CAYPIHUAMNNIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNOS/c1-5(12)9(10)7-4-6(13)2-3-8(7)11/h2-4,9,13H,11H2,1H3.
What are the key properties of 1-(2-amino-5-sulfanylphenyl)-1-chloropropan-2-one?
1-(2-amino-5-sulfanylphenyl)-1-chloropropan-2-one has a molecular weight of 215.71 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-sulfanylphenyl)-1-chloropropan-2-one is sourced from PubChem (CID 131190312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).