N-[1-(bromomethyl)cyclohexyl]-3-methylsulfanylpropanamide

C11H20BrNOS — CID 114314138

IUPACN-[1-(bromomethyl)cyclohexyl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NC1(CBr)CCCCC1
InChIInChI=1S/C11H20BrNOS/c1-15-8-5-10(14)13-11(9-12)6-3-2-4-7-11/h2-9H2,1H3,(H,13,14)
InChIKeyONYGVTDKRYEUFE-UHFFFAOYSA-N
MW294.26 g/mol
LogP2.95
Rot. Bonds5

About N-[1-(bromomethyl)cyclohexyl]-3-methylsulfanylpropanamide

N-[1-(bromomethyl)cyclohexyl]-3-methylsulfanylpropanamide (PubChem CID 114314138) has the molecular formula C11H20BrNOS and a molecular weight of 294.26 g/mol. Its IUPAC name is N-[1-(bromomethyl)cyclohexyl]-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)cyclohexyl]-3-methylsulfanylpropanamide
PubChem CID114314138
Molecular FormulaC11H20BrNOS
Molecular Weight294.26 g/mol
Exact Mass293.04
IUPAC NameN-[1-(bromomethyl)cyclohexyl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NC1(CBr)CCCCC1
InChIInChI=1S/C11H20BrNOS/c1-15-8-5-10(14)13-11(9-12)6-3-2-4-7-11/h2-9H2,1H3,(H,13,14)
InChIKeyONYGVTDKRYEUFE-UHFFFAOYSA-N
XLogP2.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-(bromomethyl)cyclohexyl]-3-methylsulfanylpropanamide 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]-3-methylsulfanylpropanamide?
The IUPAC name of N-[1-(bromomethyl)cyclohexyl]-3-methylsulfanylpropanamide (CID 114314138) is N-[1-(bromomethyl)cyclohexyl]-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[1-(bromomethyl)cyclohexyl]-3-methylsulfanylpropanamide?
The canonical SMILES for N-[1-(bromomethyl)cyclohexyl]-3-methylsulfanylpropanamide is CSCCC(=O)NC1(CBr)CCCCC1.
What is the InChIKey of N-[1-(bromomethyl)cyclohexyl]-3-methylsulfanylpropanamide?
The InChIKey is ONYGVTDKRYEUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNOS/c1-15-8-5-10(14)13-11(9-12)6-3-2-4-7-11/h2-9H2,1H3,(H,13,14).
What are the key properties of N-[1-(bromomethyl)cyclohexyl]-3-methylsulfanylpropanamide?
N-[1-(bromomethyl)cyclohexyl]-3-methylsulfanylpropanamide has a molecular weight of 294.26 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)cyclohexyl]-3-methylsulfanylpropanamide is sourced from PubChem (CID 114314138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).