4-[4-(bromomethyl)-3-methylphenyl]-2,6-dimethylthiomorpholine

C14H20BrNS — CID 107083907

IUPAC4-[4-(bromomethyl)-3-methylphenyl]-2,6-dimethylthiomorpholine
SMILESCc1cc(N2CC(C)SC(C)C2)ccc1CBr
InChIInChI=1S/C14H20BrNS/c1-10-6-14(5-4-13(10)7-15)16-8-11(2)17-12(3)9-16/h4-6,11-12H,7-9H2,1-3H3
InChIKeyUNNRPSVQRAPXFA-UHFFFAOYSA-N
MW314.29 g/mol
LogP4.22
Rot. Bonds2

About 4-[4-(bromomethyl)-3-methylphenyl]-2,6-dimethylthiomorpholine

4-[4-(bromomethyl)-3-methylphenyl]-2,6-dimethylthiomorpholine (PubChem CID 107083907) has the molecular formula C14H20BrNS and a molecular weight of 314.29 g/mol. Its IUPAC name is 4-[4-(bromomethyl)-3-methylphenyl]-2,6-dimethylthiomorpholine.

Molecular Properties

Compound Name4-[4-(bromomethyl)-3-methylphenyl]-2,6-dimethylthiomorpholine
PubChem CID107083907
Molecular FormulaC14H20BrNS
Molecular Weight314.29 g/mol
Exact Mass313.05
IUPAC Name4-[4-(bromomethyl)-3-methylphenyl]-2,6-dimethylthiomorpholine
SMILESCc1cc(N2CC(C)SC(C)C2)ccc1CBr
InChIInChI=1S/C14H20BrNS/c1-10-6-14(5-4-13(10)7-15)16-8-11(2)17-12(3)9-16/h4-6,11-12H,7-9H2,1-3H3
InChIKeyUNNRPSVQRAPXFA-UHFFFAOYSA-N
XLogP4.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[4-(bromomethyl)-3-methylphenyl]-2,6-dimethylthiomorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbenzonitrile
CID 81282164
3-[4-(bromomethyl)-3-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 107084024
4-[4-(bromomethyl)-3-methylphenyl]-2-methyl-1,4-oxazepane
CID 107082966
1-[4-(bromomethyl)-3-methylphenyl]-4-piperidin-1-ylpiperidine
CID 107080833
N-[[2-methyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 114538629
1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-3,4-diol
CID 106670433
N-[[4-(3,5-dimethylpiperidin-1-yl)-2-methylphenyl]methyl]cyclopropanamine
CID 62136029
2-bromo-4-(2,6-dimethylthiomorpholin-4-yl)-N'-hydroxybenzenecarboximidamide
CID 107278745
[2-(2,6-dimethylthiomorpholin-4-yl)-3-methylphenyl]methanamine
CID 107105724
1-[4-(bromomethyl)-3-methylphenyl]-1,2,4-triazole
CID 107085675
N-[[2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]propan-2-amine
CID 66370743
4-[4-(bromomethyl)-3-methylphenyl]-3-ethylsulfonylthiomorpholine
CID 107084331

Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)-3-methylphenyl]-2,6-dimethylthiomorpholine?
The IUPAC name of 4-[4-(bromomethyl)-3-methylphenyl]-2,6-dimethylthiomorpholine (CID 107083907) is 4-[4-(bromomethyl)-3-methylphenyl]-2,6-dimethylthiomorpholine.
What is the SMILES notation for 4-[4-(bromomethyl)-3-methylphenyl]-2,6-dimethylthiomorpholine?
The canonical SMILES for 4-[4-(bromomethyl)-3-methylphenyl]-2,6-dimethylthiomorpholine is Cc1cc(N2CC(C)SC(C)C2)ccc1CBr.
What is the InChIKey of 4-[4-(bromomethyl)-3-methylphenyl]-2,6-dimethylthiomorpholine?
The InChIKey is UNNRPSVQRAPXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNS/c1-10-6-14(5-4-13(10)7-15)16-8-11(2)17-12(3)9-16/h4-6,11-12H,7-9H2,1-3H3.
What are the key properties of 4-[4-(bromomethyl)-3-methylphenyl]-2,6-dimethylthiomorpholine?
4-[4-(bromomethyl)-3-methylphenyl]-2,6-dimethylthiomorpholine has a molecular weight of 314.29 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)-3-methylphenyl]-2,6-dimethylthiomorpholine is sourced from PubChem (CID 107083907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).