N-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-dioxothiolane-3-carboxamide

C13H22BrNO3S — CID 113275748

IUPACN-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-dioxothiolane-3-carboxamide
SMILESCC1CCC(CBr)(NC(=O)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H22BrNO3S/c1-10-2-5-13(9-14,6-3-10)15-12(16)11-4-7-19(17,18)8-11/h10-11H,2-9H2,1H3,(H,15,16)
InChIKeyXATKJGUVRDSKTH-UHFFFAOYSA-N
MW352.29 g/mol
LogP1.88
Rot. Bonds3

About N-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-dioxothiolane-3-carboxamide

N-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 113275748) has the molecular formula C13H22BrNO3S and a molecular weight of 352.29 g/mol. Its IUPAC name is N-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID113275748
Molecular FormulaC13H22BrNO3S
Molecular Weight352.29 g/mol
Exact Mass351.05
IUPAC NameN-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-dioxothiolane-3-carboxamide
SMILESCC1CCC(CBr)(NC(=O)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H22BrNO3S/c1-10-2-5-13(9-14,6-3-10)15-12(16)11-4-7-19(17,18)8-11/h10-11H,2-9H2,1H3,(H,15,16)
InChIKeyXATKJGUVRDSKTH-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
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-(bromomethyl)-4-methylcyclohexyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-dioxothiolane-3-carboxamide (CID 113275748) is N-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-dioxothiolane-3-carboxamide is CC1CCC(CBr)(NC(=O)C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of N-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is XATKJGUVRDSKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO3S/c1-10-2-5-13(9-14,6-3-10)15-12(16)11-4-7-19(17,18)8-11/h10-11H,2-9H2,1H3,(H,15,16).
What are the key properties of N-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-dioxothiolane-3-carboxamide?
N-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 352.29 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 113275748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).