N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-2-carboxamide

C13H22BrNO3S — CID 104522422

IUPACN-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-2-carboxamide
SMILESO=C(NC1(CBr)CCCCC1)C1CCCCS1(=O)=O
InChIInChI=1S/C13H22BrNO3S/c14-10-13(7-3-1-4-8-13)15-12(16)11-6-2-5-9-19(11,17)18/h11H,1-10H2,(H,15,16)
InChIKeyABZGGMROQXWXAD-UHFFFAOYSA-N
MW352.29 g/mol
LogP2.17
Rot. Bonds3

About N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-2-carboxamide

N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-2-carboxamide (PubChem CID 104522422) has the molecular formula C13H22BrNO3S and a molecular weight of 352.29 g/mol. Its IUPAC name is N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-2-carboxamide
PubChem CID104522422
Molecular FormulaC13H22BrNO3S
Molecular Weight352.29 g/mol
Exact Mass351.05
IUPAC NameN-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-2-carboxamide
SMILESO=C(NC1(CBr)CCCCC1)C1CCCCS1(=O)=O
InChIInChI=1S/C13H22BrNO3S/c14-10-13(7-3-1-4-8-13)15-12(16)11-6-2-5-9-19(11,17)18/h11H,1-10H2,(H,15,16)
InChIKeyABZGGMROQXWXAD-UHFFFAOYSA-N
XLogP2.17
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-2-carboxamide (CID 104522422) is N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-2-carboxamide is O=C(NC1(CBr)CCCCC1)C1CCCCS1(=O)=O.
What is the InChIKey of N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-2-carboxamide?
The InChIKey is ABZGGMROQXWXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO3S/c14-10-13(7-3-1-4-8-13)15-12(16)11-6-2-5-9-19(11,17)18/h11H,1-10H2,(H,15,16).
What are the key properties of N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-2-carboxamide?
N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-2-carboxamide has a molecular weight of 352.29 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104522422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).