4-[2-(bromomethyl)-5-chlorophenyl]-3-methylthiomorpholine

C12H15BrClNS — CID 107083869

IUPAC4-[2-(bromomethyl)-5-chlorophenyl]-3-methylthiomorpholine
SMILESCC1CSCCN1c1cc(Cl)ccc1CBr
InChIInChI=1S/C12H15BrClNS/c1-9-8-16-5-4-15(9)12-6-11(14)3-2-10(12)7-13/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyMPNCMYVESHBOAL-UHFFFAOYSA-N
MW320.68 g/mol
LogP4.18
Rot. Bonds2

About 4-[2-(bromomethyl)-5-chlorophenyl]-3-methylthiomorpholine

4-[2-(bromomethyl)-5-chlorophenyl]-3-methylthiomorpholine (PubChem CID 107083869) has the molecular formula C12H15BrClNS and a molecular weight of 320.68 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-5-chlorophenyl]-3-methylthiomorpholine.

Molecular Properties

Compound Name4-[2-(bromomethyl)-5-chlorophenyl]-3-methylthiomorpholine
PubChem CID107083869
Molecular FormulaC12H15BrClNS
Molecular Weight320.68 g/mol
Exact Mass318.98
IUPAC Name4-[2-(bromomethyl)-5-chlorophenyl]-3-methylthiomorpholine
SMILESCC1CSCCN1c1cc(Cl)ccc1CBr
InChIInChI=1S/C12H15BrClNS/c1-9-8-16-5-4-15(9)12-6-11(14)3-2-10(12)7-13/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyMPNCMYVESHBOAL-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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Related Compounds

N-[[5-chloro-2-(3-methylthiomorpholin-4-yl)phenyl]methyl]cyclopropanamine
CID 114851568
4-[4-(bromomethyl)-2-fluorophenyl]-3-methylthiomorpholine
CID 107083861
4-[2-(bromomethyl)-5-chlorophenyl]-1,2-dimethylpiperazine
CID 107083518
1-[4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]propan-2-amine
CID 114861896
(E)-3-[5-chloro-2-(3-methylthiomorpholin-4-yl)phenyl]prop-2-enoic acid
CID 114858534
1-[2-(bromomethyl)-5-chlorophenyl]-3,4-dimethylpiperidine
CID 107085230
4-[5-chloro-2-(chloromethyl)phenyl]-2,3-dimethylthiomorpholine
CID 114846834
1-[2-(bromomethyl)-4-chlorophenyl]-2,5-dimethylpiperidine
CID 107084249
[4-chloro-2-(2-methylpiperidin-1-yl)phenyl]methanol
CID 114845110
(1S)-1-[3-bromo-4-(3-methylthiomorpholin-4-yl)phenyl]ethanol
CID 78956466
3,5-dichloro-4-(3-methylthiomorpholin-4-yl)aniline
CID 106890449
N-[[4-chloro-2-(2,5-dimethylpiperidin-1-yl)phenyl]methyl]propan-2-amine
CID 114852030

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-5-chlorophenyl]-3-methylthiomorpholine?
The IUPAC name of 4-[2-(bromomethyl)-5-chlorophenyl]-3-methylthiomorpholine (CID 107083869) is 4-[2-(bromomethyl)-5-chlorophenyl]-3-methylthiomorpholine.
What is the SMILES notation for 4-[2-(bromomethyl)-5-chlorophenyl]-3-methylthiomorpholine?
The canonical SMILES for 4-[2-(bromomethyl)-5-chlorophenyl]-3-methylthiomorpholine is CC1CSCCN1c1cc(Cl)ccc1CBr.
What is the InChIKey of 4-[2-(bromomethyl)-5-chlorophenyl]-3-methylthiomorpholine?
The InChIKey is MPNCMYVESHBOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNS/c1-9-8-16-5-4-15(9)12-6-11(14)3-2-10(12)7-13/h2-3,6,9H,4-5,7-8H2,1H3.
What are the key properties of 4-[2-(bromomethyl)-5-chlorophenyl]-3-methylthiomorpholine?
4-[2-(bromomethyl)-5-chlorophenyl]-3-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)-5-chlorophenyl]-3-methylthiomorpholine is sourced from PubChem (CID 107083869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).