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

C12H15BrClNS — CID 107085169

IUPAC4-[2-(bromomethyl)-3-chlorophenyl]-2-methylthiomorpholine
SMILESCC1CN(c2cccc(Cl)c2CBr)CCS1
InChIInChI=1S/C12H15BrClNS/c1-9-8-15(5-6-16-9)12-4-2-3-11(14)10(12)7-13/h2-4,9H,5-8H2,1H3
InChIKeyZHMGVXZNGZTTMZ-UHFFFAOYSA-N
MW320.68 g/mol
LogP4.18
Rot. Bonds2

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

4-[2-(bromomethyl)-3-chlorophenyl]-2-methylthiomorpholine (PubChem CID 107085169) has the molecular formula C12H15BrClNS and a molecular weight of 320.68 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-3-chlorophenyl]-2-methylthiomorpholine.

Molecular Properties

Compound Name4-[2-(bromomethyl)-3-chlorophenyl]-2-methylthiomorpholine
PubChem CID107085169
Molecular FormulaC12H15BrClNS
Molecular Weight320.68 g/mol
Exact Mass318.98
IUPAC Name4-[2-(bromomethyl)-3-chlorophenyl]-2-methylthiomorpholine
SMILESCC1CN(c2cccc(Cl)c2CBr)CCS1
InChIInChI=1S/C12H15BrClNS/c1-9-8-15(5-6-16-9)12-4-2-3-11(14)10(12)7-13/h2-4,9H,5-8H2,1H3
InChIKeyZHMGVXZNGZTTMZ-UHFFFAOYSA-N
XLogP4.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.68
LogP ≤ 54.18
H-Bond Donors ≤ 50
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 4-[2-(bromomethyl)-3-chlorophenyl]-2-methylthiomorpholine?
The IUPAC name of 4-[2-(bromomethyl)-3-chlorophenyl]-2-methylthiomorpholine (CID 107085169) is 4-[2-(bromomethyl)-3-chlorophenyl]-2-methylthiomorpholine.
What is the SMILES notation for 4-[2-(bromomethyl)-3-chlorophenyl]-2-methylthiomorpholine?
The canonical SMILES for 4-[2-(bromomethyl)-3-chlorophenyl]-2-methylthiomorpholine is CC1CN(c2cccc(Cl)c2CBr)CCS1.
What is the InChIKey of 4-[2-(bromomethyl)-3-chlorophenyl]-2-methylthiomorpholine?
The InChIKey is ZHMGVXZNGZTTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNS/c1-9-8-15(5-6-16-9)12-4-2-3-11(14)10(12)7-13/h2-4,9H,5-8H2,1H3.
What are the key properties of 4-[2-(bromomethyl)-3-chlorophenyl]-2-methylthiomorpholine?
4-[2-(bromomethyl)-3-chlorophenyl]-2-methylthiomorpholine has a molecular weight of 320.68 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-3-chlorophenyl]-2-methylthiomorpholine is sourced from PubChem (CID 107085169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).