N-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylacetamide

C10H18BrNOS — CID 114314233

IUPACN-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NC1(CBr)CCCCC1
InChIInChI=1S/C10H18BrNOS/c1-14-7-9(13)12-10(8-11)5-3-2-4-6-10/h2-8H2,1H3,(H,12,13)
InChIKeyKWDAQGPJRLIDPC-UHFFFAOYSA-N
MW280.23 g/mol
LogP2.56
Rot. Bonds4

About N-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylacetamide

N-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylacetamide (PubChem CID 114314233) has the molecular formula C10H18BrNOS and a molecular weight of 280.23 g/mol. Its IUPAC name is N-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylacetamide
PubChem CID114314233
Molecular FormulaC10H18BrNOS
Molecular Weight280.23 g/mol
Exact Mass279.03
IUPAC NameN-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NC1(CBr)CCCCC1
InChIInChI=1S/C10H18BrNOS/c1-14-7-9(13)12-10(8-11)5-3-2-4-6-10/h2-8H2,1H3,(H,12,13)
InChIKeyKWDAQGPJRLIDPC-UHFFFAOYSA-N
XLogP2.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)cyclohexyl]-2-methylsulfanylacetamide?
The IUPAC name of N-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylacetamide (CID 114314233) is N-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylacetamide is CSCC(=O)NC1(CBr)CCCCC1.
What is the InChIKey of N-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylacetamide?
The InChIKey is KWDAQGPJRLIDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNOS/c1-14-7-9(13)12-10(8-11)5-3-2-4-6-10/h2-8H2,1H3,(H,12,13).
What are the key properties of N-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylacetamide?
N-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylacetamide has a molecular weight of 280.23 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylacetamide is sourced from PubChem (CID 114314233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).