2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide

C13H18BrNO2S — CID 43418672

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide
SMILESCc1cc(SCC(=O)NC(C)CO)c(C)cc1Br
InChIInChI=1S/C13H18BrNO2S/c1-8-5-12(9(2)4-11(8)14)18-7-13(17)15-10(3)6-16/h4-5,10,16H,6-7H2,1-3H3,(H,15,17)
InChIKeyPCTPKXIZRJZLNT-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.66
Rot. Bonds5

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide (PubChem CID 43418672) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide
PubChem CID43418672
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide
SMILESCc1cc(SCC(=O)NC(C)CO)c(C)cc1Br
InChIInChI=1S/C13H18BrNO2S/c1-8-5-12(9(2)4-11(8)14)18-7-13(17)15-10(3)6-16/h4-5,10,16H,6-7H2,1-3H3,(H,15,17)
InChIKeyPCTPKXIZRJZLNT-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 120506834
(2S)-2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid
CID 61153514
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid
CID 43357537
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-N-propan-2-ylacetamide
CID 27743350
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(4-hydroxy-1-methoxybutan-2-yl)acetamide
CID 103799287
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-3-methylbutyl)acetamide
CID 115701663
N-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 119496004
N-(4-acetamidophenyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 26499660
2-[[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]methyl]butanoic acid
CID 65219184
2-(4-bromophenyl)sulfanyl-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 79031085
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-methylamino]propanoic acid
CID 62626207
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(3-methoxypropyl)acetamide
CID 78784613

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide (CID 43418672) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide is Cc1cc(SCC(=O)NC(C)CO)c(C)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide?
The InChIKey is PCTPKXIZRJZLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-8-5-12(9(2)4-11(8)14)18-7-13(17)15-10(3)6-16/h4-5,10,16H,6-7H2,1-3H3,(H,15,17).
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide has a molecular weight of 332.26 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide is sourced from PubChem (CID 43418672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).