N-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide

C14H24BrNO3S — CID 104522426

IUPACN-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide
SMILESCC1CCCC(CBr)(NC(=O)C2CCCCS2(=O)=O)C1
InChIInChI=1S/C14H24BrNO3S/c1-11-5-4-7-14(9-11,10-15)16-13(17)12-6-2-3-8-20(12,18)19/h11-12H,2-10H2,1H3,(H,16,17)
InChIKeyJPOODFWAFUMGKE-UHFFFAOYSA-N
MW366.32 g/mol
LogP2.41
Rot. Bonds3

About N-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide

N-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide (PubChem CID 104522426) has the molecular formula C14H24BrNO3S and a molecular weight of 366.32 g/mol. Its IUPAC name is N-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide
PubChem CID104522426
Molecular FormulaC14H24BrNO3S
Molecular Weight366.32 g/mol
Exact Mass365.07
IUPAC NameN-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide
SMILESCC1CCCC(CBr)(NC(=O)C2CCCCS2(=O)=O)C1
InChIInChI=1S/C14H24BrNO3S/c1-11-5-4-7-14(9-11,10-15)16-13(17)12-6-2-3-8-20(12,18)19/h11-12H,2-10H2,1H3,(H,16,17)
InChIKeyJPOODFWAFUMGKE-UHFFFAOYSA-N
XLogP2.41
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 52.41
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)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide (CID 104522426) is N-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide is CC1CCCC(CBr)(NC(=O)C2CCCCS2(=O)=O)C1.
What is the InChIKey of N-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide?
The InChIKey is JPOODFWAFUMGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrNO3S/c1-11-5-4-7-14(9-11,10-15)16-13(17)12-6-2-3-8-20(12,18)19/h11-12H,2-10H2,1H3,(H,16,17).
What are the key properties of N-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide?
N-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide has a molecular weight of 366.32 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104522426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).