2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

C8H14BrNO3S — CID 63680610

IUPAC2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H14BrNO3S/c1-2-10(8(11)5-9)7-3-4-14(12,13)6-7/h7H,2-6H2,1H3
InChIKeyAVPSCVAIXBQTCG-UHFFFAOYSA-N
MW284.18 g/mol
LogP0.42
Rot. Bonds3

About 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 63680610) has the molecular formula C8H14BrNO3S and a molecular weight of 284.18 g/mol. Its IUPAC name is 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID63680610
Molecular FormulaC8H14BrNO3S
Molecular Weight284.18 g/mol
Exact Mass282.99
IUPAC Name2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H14BrNO3S/c1-2-10(8(11)5-9)7-3-4-14(12,13)6-7/h7H,2-6H2,1H3
InChIKeyAVPSCVAIXBQTCG-UHFFFAOYSA-N
XLogP0.42
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[ethyl(methyl)amino]acetamide
CID 60516837
N-(1,1-dioxothiolan-3-yl)-2-(dipropylamino)-N-ethylacetamide
CID 109003505
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,2-trifluoroacetamide
CID 63374753
5-[(1,1-dioxothiolan-3-yl)-ethylamino]-5-oxopentanoic acid
CID 43399752
1-(1,1-dioxothiolan-3-yl)-1,3,3-triethylurea
CID 108989786
methyl 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoate
CID 110755941
ethyl 2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoacetate
CID 7732470
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpiperidin-4-yl)acetamide
CID 110754658
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-hydroxyethylsulfanyl)acetamide
CID 43392466
2-(dimethylsulfamoylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 112994297
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrrolidin-3-yl)acetamide
CID 110853781
2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 109003501

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 63680610) is 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCN(C(=O)CBr)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is AVPSCVAIXBQTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNO3S/c1-2-10(8(11)5-9)7-3-4-14(12,13)6-7/h7H,2-6H2,1H3.
What are the key properties of 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 284.18 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 63680610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).