N-(2-bromoethyl)-N-methyl-1,1-dioxothiane-2-carboxamide

C9H16BrNO3S — CID 104522278

IUPACN-(2-bromoethyl)-N-methyl-1,1-dioxothiane-2-carboxamide
SMILESCN(CCBr)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C9H16BrNO3S/c1-11(6-5-10)9(12)8-4-2-3-7-15(8,13)14/h8H,2-7H2,1H3
InChIKeyQCIAVEUCUULXPX-UHFFFAOYSA-N
MW298.20 g/mol
LogP0.81
Rot. Bonds3

About N-(2-bromoethyl)-N-methyl-1,1-dioxothiane-2-carboxamide

N-(2-bromoethyl)-N-methyl-1,1-dioxothiane-2-carboxamide (PubChem CID 104522278) has the molecular formula C9H16BrNO3S and a molecular weight of 298.20 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-methyl-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-methyl-1,1-dioxothiane-2-carboxamide
PubChem CID104522278
Molecular FormulaC9H16BrNO3S
Molecular Weight298.20 g/mol
Exact Mass297.00
IUPAC NameN-(2-bromoethyl)-N-methyl-1,1-dioxothiane-2-carboxamide
SMILESCN(CCBr)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C9H16BrNO3S/c1-11(6-5-10)9(12)8-4-2-3-7-15(8,13)14/h8H,2-7H2,1H3
InChIKeyQCIAVEUCUULXPX-UHFFFAOYSA-N
XLogP0.81
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 50.81
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

4-(Ethanesulfonyl)-1-(piperidin-1-yl)hexan-1-one
CID 49860
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1,1-dioxothiane-2-carboxamide
CID 113965902
N-(2-bromoethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiane-2-carboxamide
CID 113966065
N,N-diethyl-2-methylsulfonylhexanamide
CID 59189054
1-(1,1-Dioxo-1,4-thiazinan-4-yl)octan-1-one
CID 68097512
1-(1,1-Dioxo-1,4-thiazinan-4-yl)pentan-1-one
CID 110721377
N-butyl-N-methyl-6-propylsulfonylhexanamide
CID 156116908
3-Bromo-1-(3-methylsulfonylpropyl)piperidin-2-one
CID 64238529
1-(4-(Methylsulfonyl)piperidin-1-yl)pentan-1-one
CID 71805628
N-(2-bromoethyl)-N-methylthiane-2-carboxamide
CID 80658340
N-(2-bromoethyl)-N-butylthiane-2-carboxamide
CID 80659283
N-(2-bromoethyl)-N-propylthiane-2-carboxamide
CID 80659932

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-methyl-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-methyl-1,1-dioxothiane-2-carboxamide (CID 104522278) is N-(2-bromoethyl)-N-methyl-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-methyl-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-methyl-1,1-dioxothiane-2-carboxamide is CN(CCBr)C(=O)C1CCCCS1(=O)=O.
What is the InChIKey of N-(2-bromoethyl)-N-methyl-1,1-dioxothiane-2-carboxamide?
The InChIKey is QCIAVEUCUULXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO3S/c1-11(6-5-10)9(12)8-4-2-3-7-15(8,13)14/h8H,2-7H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-methyl-1,1-dioxothiane-2-carboxamide?
N-(2-bromoethyl)-N-methyl-1,1-dioxothiane-2-carboxamide has a molecular weight of 298.20 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-methyl-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104522278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).