2-(2-bromo-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C13H16BrNO4S — CID 7949213

IUPAC2-(2-bromo-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1ccc(OCC(=O)N[C@@H]2CCS(=O)(=O)C2)c(Br)c1
InChIInChI=1S/C13H16BrNO4S/c1-9-2-3-12(11(14)6-9)19-7-13(16)15-10-4-5-20(17,18)8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyYIMZCBHPZQSYLD-SNVBAGLBSA-N
MW362.25 g/mol
LogP1.44
Rot. Bonds4

About 2-(2-bromo-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

2-(2-bromo-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 7949213) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID7949213
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name2-(2-bromo-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1ccc(OCC(=O)N[C@@H]2CCS(=O)(=O)C2)c(Br)c1
InChIInChI=1S/C13H16BrNO4S/c1-9-2-3-12(11(14)6-9)19-7-13(16)15-10-4-5-20(17,18)8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyYIMZCBHPZQSYLD-SNVBAGLBSA-N
XLogP1.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16544779
2-(2-bromo-4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3939341
2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 2853637
2-(3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41099474
2-(2-bromo-4-methylphenoxy)-N-[(1S,2S)-2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]cyclohexyl]acetamide
CID 1012712
2-(2-bromo-4-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 52526163
2-(2,6-dimethoxy-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 29357148
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 18776536
2-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 6601206
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
2-(2-chloro-4-phenylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7949295
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17460949

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 7949213) is 2-(2-bromo-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is Cc1ccc(OCC(=O)N[C@@H]2CCS(=O)(=O)C2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is YIMZCBHPZQSYLD-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-9-2-3-12(11(14)6-9)19-7-13(16)15-10-4-5-20(17,18)8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,15,16)/t10-/m1/s1.
What are the key properties of 2-(2-bromo-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
2-(2-bromo-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 362.25 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 7949213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).