1-(3-amino-4-sulfanylphenyl)-3-bromopropan-1-one

C9H10BrNOS — CID 118801909

IUPAC1-(3-amino-4-sulfanylphenyl)-3-bromopropan-1-one
SMILESNc1cc(C(=O)CCBr)ccc1S
InChIInChI=1S/C9H10BrNOS/c10-4-3-8(12)6-1-2-9(13)7(11)5-6/h1-2,5,13H,3-4,11H2
InChIKeyGTAKSSKKHAQXPZ-UHFFFAOYSA-N
MW260.16 g/mol
LogP2.53
Rot. Bonds3

About 1-(3-amino-4-sulfanylphenyl)-3-bromopropan-1-one

1-(3-amino-4-sulfanylphenyl)-3-bromopropan-1-one (PubChem CID 118801909) has the molecular formula C9H10BrNOS and a molecular weight of 260.16 g/mol. Its IUPAC name is 1-(3-amino-4-sulfanylphenyl)-3-bromopropan-1-one.

Molecular Properties

Compound Name1-(3-amino-4-sulfanylphenyl)-3-bromopropan-1-one
PubChem CID118801909
Molecular FormulaC9H10BrNOS
Molecular Weight260.16 g/mol
Exact Mass258.97
IUPAC Name1-(3-amino-4-sulfanylphenyl)-3-bromopropan-1-one
SMILESNc1cc(C(=O)CCBr)ccc1S
InChIInChI=1S/C9H10BrNOS/c10-4-3-8(12)6-1-2-9(13)7(11)5-6/h1-2,5,13H,3-4,11H2
InChIKeyGTAKSSKKHAQXPZ-UHFFFAOYSA-N
XLogP2.53
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 52.53
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-(3-amino-4-bromophenyl)-3-bromopropan-1-one
CID 118813184
3-bromo-1-(4-methyl-3-sulfanylphenyl)propan-1-one
CID 130777647
2-amino-5-(3-bromopropanoyl)benzonitrile
CID 118802019
2-[4-(3-bromopropanoyl)-2-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657534
1-(3-aminophenyl)-3-bromopropan-1-one
CID 67069014
methyl 3-amino-4-(3-bromopropanoyl)benzoate
CID 134648523
4-(3-bromopropanoyl)-2-chlorobenzaldehyde
CID 118829459
3-bromo-1-(4-hydroxy-3-methylphenyl)propan-1-one
CID 130864041
3-bromo-1-[3-(difluoromethyl)-4-fluorophenyl]propan-1-one
CID 134625282
3-bromo-1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-1-one
CID 134624843
1-(3-amino-4-bromophenyl)butan-1-one
CID 130156193
2-[5-(3-bromopropanoyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 135741133

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-sulfanylphenyl)-3-bromopropan-1-one?
The IUPAC name of 1-(3-amino-4-sulfanylphenyl)-3-bromopropan-1-one (CID 118801909) is 1-(3-amino-4-sulfanylphenyl)-3-bromopropan-1-one.
What is the SMILES notation for 1-(3-amino-4-sulfanylphenyl)-3-bromopropan-1-one?
The canonical SMILES for 1-(3-amino-4-sulfanylphenyl)-3-bromopropan-1-one is Nc1cc(C(=O)CCBr)ccc1S.
What is the InChIKey of 1-(3-amino-4-sulfanylphenyl)-3-bromopropan-1-one?
The InChIKey is GTAKSSKKHAQXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNOS/c10-4-3-8(12)6-1-2-9(13)7(11)5-6/h1-2,5,13H,3-4,11H2.
What are the key properties of 1-(3-amino-4-sulfanylphenyl)-3-bromopropan-1-one?
1-(3-amino-4-sulfanylphenyl)-3-bromopropan-1-one has a molecular weight of 260.16 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-sulfanylphenyl)-3-bromopropan-1-one is sourced from PubChem (CID 118801909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).