4-[2-(bromomethyl)-2-propylpentyl]-3-methylthiomorpholine

C14H28BrNS — CID 65005236

IUPAC4-[2-(bromomethyl)-2-propylpentyl]-3-methylthiomorpholine
SMILESCCCC(CBr)(CCC)CN1CCSCC1C
InChIInChI=1S/C14H28BrNS/c1-4-6-14(11-15,7-5-2)12-16-8-9-17-10-13(16)3/h13H,4-12H2,1-3H3
InChIKeyPYTGLPDYQLNMLJ-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.41
Rot. Bonds7

About 4-[2-(bromomethyl)-2-propylpentyl]-3-methylthiomorpholine

4-[2-(bromomethyl)-2-propylpentyl]-3-methylthiomorpholine (PubChem CID 65005236) has the molecular formula C14H28BrNS and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-2-propylpentyl]-3-methylthiomorpholine.

Molecular Properties

Compound Name4-[2-(bromomethyl)-2-propylpentyl]-3-methylthiomorpholine
PubChem CID65005236
Molecular FormulaC14H28BrNS
Molecular Weight322.36 g/mol
Exact Mass321.11
IUPAC Name4-[2-(bromomethyl)-2-propylpentyl]-3-methylthiomorpholine
SMILESCCCC(CBr)(CCC)CN1CCSCC1C
InChIInChI=1S/C14H28BrNS/c1-4-6-14(11-15,7-5-2)12-16-8-9-17-10-13(16)3/h13H,4-12H2,1-3H3
InChIKeyPYTGLPDYQLNMLJ-UHFFFAOYSA-N
XLogP4.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-(bromomethyl)-2-propylpentyl]-3-methylthiomorpholine 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 4-[2-(bromomethyl)-2-propylpentyl]-3-methylthiomorpholine?
The IUPAC name of 4-[2-(bromomethyl)-2-propylpentyl]-3-methylthiomorpholine (CID 65005236) is 4-[2-(bromomethyl)-2-propylpentyl]-3-methylthiomorpholine.
What is the SMILES notation for 4-[2-(bromomethyl)-2-propylpentyl]-3-methylthiomorpholine?
The canonical SMILES for 4-[2-(bromomethyl)-2-propylpentyl]-3-methylthiomorpholine is CCCC(CBr)(CCC)CN1CCSCC1C.
What is the InChIKey of 4-[2-(bromomethyl)-2-propylpentyl]-3-methylthiomorpholine?
The InChIKey is PYTGLPDYQLNMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28BrNS/c1-4-6-14(11-15,7-5-2)12-16-8-9-17-10-13(16)3/h13H,4-12H2,1-3H3.
What are the key properties of 4-[2-(bromomethyl)-2-propylpentyl]-3-methylthiomorpholine?
4-[2-(bromomethyl)-2-propylpentyl]-3-methylthiomorpholine has a molecular weight of 322.36 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-2-propylpentyl]-3-methylthiomorpholine is sourced from PubChem (CID 65005236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).