3-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide

C13H18BrNO2S — CID 103720300

IUPAC3-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide
SMILESCSCC(C)(O)CNC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C13H18BrNO2S/c1-9-4-5-10(6-11(9)14)12(16)15-7-13(2,17)8-18-3/h4-6,17H,7-8H2,1-3H3,(H,15,16)
InChIKeyKBIQBCBKWKEMHT-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.60
Rot. Bonds5

About 3-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide

3-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide (PubChem CID 103720300) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 3-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide
PubChem CID103720300
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name3-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide
SMILESCSCC(C)(O)CNC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C13H18BrNO2S/c1-9-4-5-10(6-11(9)14)12(16)15-7-13(2,17)8-18-3/h4-6,17H,7-8H2,1-3H3,(H,15,16)
InChIKeyKBIQBCBKWKEMHT-UHFFFAOYSA-N
XLogP2.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 103707610
3-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide
CID 111436034
4-bromo-3-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 113342863
2-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide
CID 103773569
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylsulfanylbenzamide
CID 113239555
4-(dimethylamino)-N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]benzamide
CID 95977014
3-bromo-N-(5-bromo-2,2-dimethylpentyl)-4-methylbenzamide
CID 106145102
3-amino-4-(dimethylamino)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 106242390
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methoxybenzamide
CID 90522960
3-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide
CID 103773567
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)thiophene-3-carboxamide
CID 90522939
4-bromo-2,6-difluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 103747096

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide?
The IUPAC name of 3-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide (CID 103720300) is 3-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide is CSCC(C)(O)CNC(=O)c1ccc(C)c(Br)c1.
What is the InChIKey of 3-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide?
The InChIKey is KBIQBCBKWKEMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-9-4-5-10(6-11(9)14)12(16)15-7-13(2,17)8-18-3/h4-6,17H,7-8H2,1-3H3,(H,15,16).
What are the key properties of 3-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide?
3-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide has a molecular weight of 332.26 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide is sourced from PubChem (CID 103720300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).