4-(3-bromo-2,2-dimethylpropyl)-3-methylthiomorpholine

C10H20BrNS — CID 64998119

IUPAC4-(3-bromo-2,2-dimethylpropyl)-3-methylthiomorpholine
SMILESCC1CSCCN1CC(C)(C)CBr
InChIInChI=1S/C10H20BrNS/c1-9-6-13-5-4-12(9)8-10(2,3)7-11/h9H,4-8H2,1-3H3
InChIKeyQNJUYYQJFSWBGN-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.84
Rot. Bonds3

About 4-(3-bromo-2,2-dimethylpropyl)-3-methylthiomorpholine

4-(3-bromo-2,2-dimethylpropyl)-3-methylthiomorpholine (PubChem CID 64998119) has the molecular formula C10H20BrNS and a molecular weight of 266.25 g/mol. Its IUPAC name is 4-(3-bromo-2,2-dimethylpropyl)-3-methylthiomorpholine.

Molecular Properties

Compound Name4-(3-bromo-2,2-dimethylpropyl)-3-methylthiomorpholine
PubChem CID64998119
Molecular FormulaC10H20BrNS
Molecular Weight266.25 g/mol
Exact Mass265.05
IUPAC Name4-(3-bromo-2,2-dimethylpropyl)-3-methylthiomorpholine
SMILESCC1CSCCN1CC(C)(C)CBr
InChIInChI=1S/C10H20BrNS/c1-9-6-13-5-4-12(9)8-10(2,3)7-11/h9H,4-8H2,1-3H3
InChIKeyQNJUYYQJFSWBGN-UHFFFAOYSA-N
XLogP2.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.84
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-(3-bromo-2,2-dimethylpropyl)-3-methylthiomorpholine?
The IUPAC name of 4-(3-bromo-2,2-dimethylpropyl)-3-methylthiomorpholine (CID 64998119) is 4-(3-bromo-2,2-dimethylpropyl)-3-methylthiomorpholine.
What is the SMILES notation for 4-(3-bromo-2,2-dimethylpropyl)-3-methylthiomorpholine?
The canonical SMILES for 4-(3-bromo-2,2-dimethylpropyl)-3-methylthiomorpholine is CC1CSCCN1CC(C)(C)CBr.
What is the InChIKey of 4-(3-bromo-2,2-dimethylpropyl)-3-methylthiomorpholine?
The InChIKey is QNJUYYQJFSWBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrNS/c1-9-6-13-5-4-12(9)8-10(2,3)7-11/h9H,4-8H2,1-3H3.
What are the key properties of 4-(3-bromo-2,2-dimethylpropyl)-3-methylthiomorpholine?
4-(3-bromo-2,2-dimethylpropyl)-3-methylthiomorpholine has a molecular weight of 266.25 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2,2-dimethylpropyl)-3-methylthiomorpholine is sourced from PubChem (CID 64998119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).