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

C10H18BrNO3S — CID 104522388

IUPACN-(1-bromo-2-methylpropan-2-yl)-1,1-dioxothiane-2-carboxamide
SMILESCC(C)(CBr)NC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C10H18BrNO3S/c1-10(2,7-11)12-9(13)8-5-3-4-6-16(8,14)15/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyKCZFKUWQWUSRFF-UHFFFAOYSA-N
MW312.23 g/mol
LogP1.24
Rot. Bonds3

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

N-(1-bromo-2-methylpropan-2-yl)-1,1-dioxothiane-2-carboxamide (PubChem CID 104522388) has the molecular formula C10H18BrNO3S and a molecular weight of 312.23 g/mol. Its IUPAC name is N-(1-bromo-2-methylpropan-2-yl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-2-methylpropan-2-yl)-1,1-dioxothiane-2-carboxamide
PubChem CID104522388
Molecular FormulaC10H18BrNO3S
Molecular Weight312.23 g/mol
Exact Mass311.02
IUPAC NameN-(1-bromo-2-methylpropan-2-yl)-1,1-dioxothiane-2-carboxamide
SMILESCC(C)(CBr)NC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C10H18BrNO3S/c1-10(2,7-11)12-9(13)8-5-3-4-6-16(8,14)15/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyKCZFKUWQWUSRFF-UHFFFAOYSA-N
XLogP1.24
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 51.24
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-methylpropan-2-yl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-1,1-dioxothiane-2-carboxamide (CID 104522388) is N-(1-bromo-2-methylpropan-2-yl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(1-bromo-2-methylpropan-2-yl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(1-bromo-2-methylpropan-2-yl)-1,1-dioxothiane-2-carboxamide is CC(C)(CBr)NC(=O)C1CCCCS1(=O)=O.
What is the InChIKey of N-(1-bromo-2-methylpropan-2-yl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is KCZFKUWQWUSRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO3S/c1-10(2,7-11)12-9(13)8-5-3-4-6-16(8,14)15/h8H,3-7H2,1-2H3,(H,12,13).
What are the key properties of N-(1-bromo-2-methylpropan-2-yl)-1,1-dioxothiane-2-carboxamide?
N-(1-bromo-2-methylpropan-2-yl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 312.23 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-methylpropan-2-yl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104522388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).