2-(4-bromophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide

C13H18BrNO3S — CID 103798879

IUPAC2-(4-bromophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
SMILESCSC(CO)C(C)NC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO3S/c1-9(12(7-16)19-2)15-13(17)8-18-11-5-3-10(14)4-6-11/h3-6,9,12,16H,7-8H2,1-2H3,(H,15,17)
InChIKeyKNEBZWWIWBUZNK-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.06
Rot. Bonds7

About 2-(4-bromophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide

2-(4-bromophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide (PubChem CID 103798879) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
PubChem CID103798879
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name2-(4-bromophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
SMILESCSC(CO)C(C)NC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO3S/c1-9(12(7-16)19-2)15-13(17)8-18-11-5-3-10(14)4-6-11/h3-6,9,12,16H,7-8H2,1-2H3,(H,15,17)
InChIKeyKNEBZWWIWBUZNK-UHFFFAOYSA-N
XLogP2.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(3-propan-2-ylphenoxy)acetamide
CID 103801162
2-(4-bromophenoxy)-N-[(2S)-butan-2-yl]acetamide
CID 888398
2-(4-bromophenoxy)-N-(5-methylhexan-2-yl)acetamide
CID 112789363
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(2-propan-2-ylphenoxy)acetamide
CID 103801148
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-phenoxybutanamide
CID 103801268
N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide
CID 97235373
2-(2-chloro-5-methylphenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 103801265
2-(4-bromophenoxy)-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7028135
2-(4-chloro-2-methylphenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 103801467
2-(4-bromophenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 879347
2-(2-chloro-4-fluorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 103801304
N-(3-methylbutan-2-yl)-2-(4-methylsulfanylphenoxy)acetamide
CID 134007912

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide (CID 103798879) is 2-(4-bromophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide is CSC(CO)C(C)NC(=O)COc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide?
The InChIKey is KNEBZWWIWBUZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-9(12(7-16)19-2)15-13(17)8-18-11-5-3-10(14)4-6-11/h3-6,9,12,16H,7-8H2,1-2H3,(H,15,17).
What are the key properties of 2-(4-bromophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide?
2-(4-bromophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide has a molecular weight of 348.26 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide is sourced from PubChem (CID 103798879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).