2-amino-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone

C11H14BrNOS — CID 117465435

IUPAC2-amino-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(C)Sc1ccc(C(=O)CN)cc1Br
InChIInChI=1S/C11H14BrNOS/c1-7(2)15-11-4-3-8(5-9(11)12)10(14)6-13/h3-5,7H,6,13H2,1-2H3
InChIKeyGCEJDRKZXGHZCZ-UHFFFAOYSA-N
MW288.21 g/mol
LogP3.09
Rot. Bonds4

About 2-amino-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone

2-amino-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone (PubChem CID 117465435) has the molecular formula C11H14BrNOS and a molecular weight of 288.21 g/mol. Its IUPAC name is 2-amino-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2-amino-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone
PubChem CID117465435
Molecular FormulaC11H14BrNOS
Molecular Weight288.21 g/mol
Exact Mass287.00
IUPAC Name2-amino-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(C)Sc1ccc(C(=O)CN)cc1Br
InChIInChI=1S/C11H14BrNOS/c1-7(2)15-11-4-3-8(5-9(11)12)10(14)6-13/h3-5,7H,6,13H2,1-2H3
InChIKeyGCEJDRKZXGHZCZ-UHFFFAOYSA-N
XLogP3.09
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone
CID 62911150
2-amino-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanol
CID 117468734
3-bromo-4-(3-methylbutan-2-ylsulfanyl)benzoic acid
CID 107757940
ethyl 2-(3-bromo-4-propan-2-ylsulfanylphenyl)acetate
CID 105426834
2-amino-2-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanol
CID 117468737
(1R)-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanol
CID 78951403
1-(3-bromo-4-propan-2-ylsulfanylphenyl)-N-methylmethanamine
CID 84713900
3-bromo-4-butan-2-ylsulfanylbenzenecarboximidamide
CID 82799163
3-(4-amino-2-bromophenyl)sulfanylbutanoic acid
CID 82840916
2-amino-1-(3-chloro-4-methylphenyl)ethanone
CID 65179796
N-[4-(2-aminoacetyl)phenyl]-2-propan-2-ylsulfanylacetamide
CID 170860689
bis(4-propan-2-ylsulfanylphenyl)methanone
CID 134098559

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone?
The IUPAC name of 2-amino-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone (CID 117465435) is 2-amino-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone.
What is the SMILES notation for 2-amino-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone?
The canonical SMILES for 2-amino-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone is CC(C)Sc1ccc(C(=O)CN)cc1Br.
What is the InChIKey of 2-amino-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone?
The InChIKey is GCEJDRKZXGHZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNOS/c1-7(2)15-11-4-3-8(5-9(11)12)10(14)6-13/h3-5,7H,6,13H2,1-2H3.
What are the key properties of 2-amino-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone?
2-amino-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone has a molecular weight of 288.21 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone is sourced from PubChem (CID 117465435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).