N-[1-(bromomethyl)cyclohexyl]-2-methylthiolane-2-carboxamide

C13H22BrNOS — CID 114314189

IUPACN-[1-(bromomethyl)cyclohexyl]-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)NC2(CBr)CCCCC2)CCCS1
InChIInChI=1S/C13H22BrNOS/c1-12(6-5-9-17-12)11(16)15-13(10-14)7-3-2-4-8-13/h2-10H2,1H3,(H,15,16)
InChIKeyPBSIUSGANMEQRC-UHFFFAOYSA-N
MW320.30 g/mol
LogP3.49
Rot. Bonds3

About N-[1-(bromomethyl)cyclohexyl]-2-methylthiolane-2-carboxamide

N-[1-(bromomethyl)cyclohexyl]-2-methylthiolane-2-carboxamide (PubChem CID 114314189) has the molecular formula C13H22BrNOS and a molecular weight of 320.30 g/mol. Its IUPAC name is N-[1-(bromomethyl)cyclohexyl]-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)cyclohexyl]-2-methylthiolane-2-carboxamide
PubChem CID114314189
Molecular FormulaC13H22BrNOS
Molecular Weight320.30 g/mol
Exact Mass319.06
IUPAC NameN-[1-(bromomethyl)cyclohexyl]-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)NC2(CBr)CCCCC2)CCCS1
InChIInChI=1S/C13H22BrNOS/c1-12(6-5-9-17-12)11(16)15-13(10-14)7-3-2-4-8-13/h2-10H2,1H3,(H,15,16)
InChIKeyPBSIUSGANMEQRC-UHFFFAOYSA-N
XLogP3.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 53.49
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-(bromomethyl)cyclopentyl]-1-methylcyclopentane-1-carboxamide
CID 114311375
N-[4-(hydroxymethyl)oxan-4-yl]-2-methylthiolane-2-carboxamide
CID 106298135
N-[1-(bromomethyl)cyclobutyl]-1-methylcyclopropane-1-carboxamide
CID 126981194
N-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylthiolane-2-carboxamide
CID 113273250
N-(1-bromopropan-2-yl)-2-methylthiolane-2-carboxamide
CID 114310686
N-(2-bromoprop-2-enyl)-2-methylthiolane-2-carboxamide
CID 115701886
N-methoxy-2-methylthiolane-2-carboxamide
CID 80980317
N-(2-aminoethyl)-2-methylthiolane-2-carboxamide
CID 81450452
N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methylthiolane-2-carboxamide
CID 106356215
N-(1-bromo-3-methoxypropan-2-yl)-2-methylthiolane-2-carboxamide
CID 106184031
N-cyclopropyl-2-methylthiolane-2-carboxamide
CID 80949024
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-methylthiolane-2-carboxamide
CID 114751515

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)cyclohexyl]-2-methylthiolane-2-carboxamide?
The IUPAC name of N-[1-(bromomethyl)cyclohexyl]-2-methylthiolane-2-carboxamide (CID 114314189) is N-[1-(bromomethyl)cyclohexyl]-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-[1-(bromomethyl)cyclohexyl]-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-[1-(bromomethyl)cyclohexyl]-2-methylthiolane-2-carboxamide is CC1(C(=O)NC2(CBr)CCCCC2)CCCS1.
What is the InChIKey of N-[1-(bromomethyl)cyclohexyl]-2-methylthiolane-2-carboxamide?
The InChIKey is PBSIUSGANMEQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNOS/c1-12(6-5-9-17-12)11(16)15-13(10-14)7-3-2-4-8-13/h2-10H2,1H3,(H,15,16).
What are the key properties of N-[1-(bromomethyl)cyclohexyl]-2-methylthiolane-2-carboxamide?
N-[1-(bromomethyl)cyclohexyl]-2-methylthiolane-2-carboxamide has a molecular weight of 320.30 g/mol, XLogP of 3.49, 3 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-methylthiolane-2-carboxamide is sourced from PubChem (CID 114314189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).