N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(thian-4-yl)acetamide

C15H26BrNOS — CID 83135565

IUPACN-[1-(bromomethyl)-4-methylcyclohexyl]-2-(thian-4-yl)acetamide
SMILESCC1CCC(CBr)(NC(=O)CC2CCSCC2)CC1
InChIInChI=1S/C15H26BrNOS/c1-12-2-6-15(11-16,7-3-12)17-14(18)10-13-4-8-19-9-5-13/h12-13H,2-11H2,1H3,(H,17,18)
InChIKeySMVQILWBJOHCHL-UHFFFAOYSA-N
MW348.35 g/mol
LogP3.98
Rot. Bonds4

About N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(thian-4-yl)acetamide

N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(thian-4-yl)acetamide (PubChem CID 83135565) has the molecular formula C15H26BrNOS and a molecular weight of 348.35 g/mol. Its IUPAC name is N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-4-methylcyclohexyl]-2-(thian-4-yl)acetamide
PubChem CID83135565
Molecular FormulaC15H26BrNOS
Molecular Weight348.35 g/mol
Exact Mass347.09
IUPAC NameN-[1-(bromomethyl)-4-methylcyclohexyl]-2-(thian-4-yl)acetamide
SMILESCC1CCC(CBr)(NC(=O)CC2CCSCC2)CC1
InChIInChI=1S/C15H26BrNOS/c1-12-2-6-15(11-16,7-3-12)17-14(18)10-13-4-8-19-9-5-13/h12-13H,2-11H2,1H3,(H,17,18)
InChIKeySMVQILWBJOHCHL-UHFFFAOYSA-N
XLogP3.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(hydroxymethyl)-4-methylcyclohexyl]-2-(thian-4-yl)acetamide
CID 83135926
N-[1-(hydroxymethyl)cyclobutyl]-2-(thian-4-yl)acetamide
CID 115878099
N-[1-(bromomethyl)cyclobutyl]-2-cycloheptylacetamide
CID 114459158
N-[1-(hydroxymethyl)cyclopentyl]-2-(thian-4-yl)acetamide
CID 83135530
N-[1-(bromomethyl)cyclohexyl]-2-cyclopentylacetamide
CID 114314127
N-[1-(chloromethyl)-4-methylcyclohexyl]-2-cyclopentylacetamide
CID 114304300
N-[1-(bromomethyl)-4-methylcyclohexyl]-2-thiophen-3-ylacetamide
CID 114315050
N-[1-(bromomethyl)-4-methylcyclohexyl]-4-methylthiophene-3-carboxamide
CID 113275709
N-(1-cyanocyclopentyl)-2-(thian-4-yl)acetamide
CID 80709497
N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(3-bromophenyl)acetamide
CID 114314942
4-methyl-1-(thian-4-yl)pent-4-en-2-one
CID 105112648
N-propan-2-yl-2-(thian-4-yl)acetamide
CID 80708318

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(thian-4-yl)acetamide?
The IUPAC name of N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(thian-4-yl)acetamide (CID 83135565) is N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(thian-4-yl)acetamide?
The canonical SMILES for N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(thian-4-yl)acetamide is CC1CCC(CBr)(NC(=O)CC2CCSCC2)CC1.
What is the InChIKey of N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(thian-4-yl)acetamide?
The InChIKey is SMVQILWBJOHCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrNOS/c1-12-2-6-15(11-16,7-3-12)17-14(18)10-13-4-8-19-9-5-13/h12-13H,2-11H2,1H3,(H,17,18).
What are the key properties of N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(thian-4-yl)acetamide?
N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(thian-4-yl)acetamide has a molecular weight of 348.35 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(thian-4-yl)acetamide is sourced from PubChem (CID 83135565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).