N-(1-bromo-2-methylbutan-2-yl)-1,1-dioxothiane-2-carboxamide

C11H20BrNO3S — CID 104522424

IUPACN-(1-bromo-2-methylbutan-2-yl)-1,1-dioxothiane-2-carboxamide
SMILESCCC(C)(CBr)NC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C11H20BrNO3S/c1-3-11(2,8-12)13-10(14)9-6-4-5-7-17(9,15)16/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyFPTHSSOHVYTSEW-UHFFFAOYSA-N
MW326.26 g/mol
LogP1.63
Rot. Bonds4

About N-(1-bromo-2-methylbutan-2-yl)-1,1-dioxothiane-2-carboxamide

N-(1-bromo-2-methylbutan-2-yl)-1,1-dioxothiane-2-carboxamide (PubChem CID 104522424) has the molecular formula C11H20BrNO3S and a molecular weight of 326.26 g/mol. Its IUPAC name is N-(1-bromo-2-methylbutan-2-yl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-2-methylbutan-2-yl)-1,1-dioxothiane-2-carboxamide
PubChem CID104522424
Molecular FormulaC11H20BrNO3S
Molecular Weight326.26 g/mol
Exact Mass325.03
IUPAC NameN-(1-bromo-2-methylbutan-2-yl)-1,1-dioxothiane-2-carboxamide
SMILESCCC(C)(CBr)NC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C11H20BrNO3S/c1-3-11(2,8-12)13-10(14)9-6-4-5-7-17(9,15)16/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyFPTHSSOHVYTSEW-UHFFFAOYSA-N
XLogP1.63
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 51.63
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-methylbutan-2-yl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(1-bromo-2-methylbutan-2-yl)-1,1-dioxothiane-2-carboxamide (CID 104522424) is N-(1-bromo-2-methylbutan-2-yl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(1-bromo-2-methylbutan-2-yl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(1-bromo-2-methylbutan-2-yl)-1,1-dioxothiane-2-carboxamide is CCC(C)(CBr)NC(=O)C1CCCCS1(=O)=O.
What is the InChIKey of N-(1-bromo-2-methylbutan-2-yl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is FPTHSSOHVYTSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO3S/c1-3-11(2,8-12)13-10(14)9-6-4-5-7-17(9,15)16/h9H,3-8H2,1-2H3,(H,13,14).
What are the key properties of N-(1-bromo-2-methylbutan-2-yl)-1,1-dioxothiane-2-carboxamide?
N-(1-bromo-2-methylbutan-2-yl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 326.26 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-methylbutan-2-yl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104522424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).