N-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-dioxothiane-2-carboxamide

C11H19Br2NO3S — CID 107868038

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-dioxothiane-2-carboxamide
SMILESCCC(CBr)(CBr)NC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C11H19Br2NO3S/c1-2-11(7-12,8-13)14-10(15)9-5-3-4-6-18(9,16)17/h9H,2-8H2,1H3,(H,14,15)
InChIKeyROJHRJXMPXLJKE-UHFFFAOYSA-N
MW405.15 g/mol
LogP2.01
Rot. Bonds5

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-dioxothiane-2-carboxamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-dioxothiane-2-carboxamide (PubChem CID 107868038) has the molecular formula C11H19Br2NO3S and a molecular weight of 405.15 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-dioxothiane-2-carboxamide
PubChem CID107868038
Molecular FormulaC11H19Br2NO3S
Molecular Weight405.15 g/mol
Exact Mass402.95
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-dioxothiane-2-carboxamide
SMILESCCC(CBr)(CBr)NC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C11H19Br2NO3S/c1-2-11(7-12,8-13)14-10(15)9-5-3-4-6-18(9,16)17/h9H,2-8H2,1H3,(H,14,15)
InChIKeyROJHRJXMPXLJKE-UHFFFAOYSA-N
XLogP2.01
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.15
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-dioxothiane-2-carboxamide (CID 107868038) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-dioxothiane-2-carboxamide is CCC(CBr)(CBr)NC(=O)C1CCCCS1(=O)=O.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-dioxothiane-2-carboxamide?
The InChIKey is ROJHRJXMPXLJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19Br2NO3S/c1-2-11(7-12,8-13)14-10(15)9-5-3-4-6-18(9,16)17/h9H,2-8H2,1H3,(H,14,15).
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-dioxothiane-2-carboxamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-dioxothiane-2-carboxamide has a molecular weight of 405.15 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 107868038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).