3-[(2-bromophenyl)sulfanyl-methylamino]-3-methylbutan-2-one

C12H16BrNOS — CID 144522144

IUPAC3-[(2-bromophenyl)sulfanyl-methylamino]-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)N(C)Sc1ccccc1Br
InChIInChI=1S/C12H16BrNOS/c1-9(15)12(2,3)14(4)16-11-8-6-5-7-10(11)13/h5-8H,1-4H3
InChIKeyXOHGBLMMAWHIKA-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.76
Rot. Bonds4

About 3-[(2-bromophenyl)sulfanyl-methylamino]-3-methylbutan-2-one

3-[(2-bromophenyl)sulfanyl-methylamino]-3-methylbutan-2-one (PubChem CID 144522144) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is 3-[(2-bromophenyl)sulfanyl-methylamino]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-[(2-bromophenyl)sulfanyl-methylamino]-3-methylbutan-2-one
PubChem CID144522144
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name3-[(2-bromophenyl)sulfanyl-methylamino]-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)N(C)Sc1ccccc1Br
InChIInChI=1S/C12H16BrNOS/c1-9(15)12(2,3)14(4)16-11-8-6-5-7-10(11)13/h5-8H,1-4H3
InChIKeyXOHGBLMMAWHIKA-UHFFFAOYSA-N
XLogP3.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-bromophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid
CID 119200304
methyl 2-(2-bromophenyl)sulfanyl-2-methylpropanoate
CID 116854007
3-(2-bromo-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 115164003
N-(3-amino-2,2-dimethylpropyl)-3-(2-bromophenyl)sulfanyl-N-methylpropanamide
CID 119653858
2-bromo-N-tert-butyl-N-methylbenzamide
CID 4597758
2-[acetyl(methyl)amino]-2-(2-bromophenyl)propanoic acid
CID 63704546
4-(2-bromophenyl)sulfanyl-2-methylbutan-2-ol
CID 79176960
1-(2-bromophenyl)sulfanyl-3,3-dimethylbutan-2-amine
CID 64613503
2-bromophenol;propan-2-one
CID 157131819
1-(2-bromophenyl)sulfanyl-2-methylbutan-2-ol
CID 114496169
2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanal
CID 144523249
S-[2-(2-bromophenyl)-2-methylpropyl] ethanethioate
CID 121013646

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)sulfanyl-methylamino]-3-methylbutan-2-one?
The IUPAC name of 3-[(2-bromophenyl)sulfanyl-methylamino]-3-methylbutan-2-one (CID 144522144) is 3-[(2-bromophenyl)sulfanyl-methylamino]-3-methylbutan-2-one.
What is the SMILES notation for 3-[(2-bromophenyl)sulfanyl-methylamino]-3-methylbutan-2-one?
The canonical SMILES for 3-[(2-bromophenyl)sulfanyl-methylamino]-3-methylbutan-2-one is CC(=O)C(C)(C)N(C)Sc1ccccc1Br.
What is the InChIKey of 3-[(2-bromophenyl)sulfanyl-methylamino]-3-methylbutan-2-one?
The InChIKey is XOHGBLMMAWHIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-9(15)12(2,3)14(4)16-11-8-6-5-7-10(11)13/h5-8H,1-4H3.
What are the key properties of 3-[(2-bromophenyl)sulfanyl-methylamino]-3-methylbutan-2-one?
3-[(2-bromophenyl)sulfanyl-methylamino]-3-methylbutan-2-one has a molecular weight of 302.24 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)sulfanyl-methylamino]-3-methylbutan-2-one is sourced from PubChem (CID 144522144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).