3-(bromomethyl)-4-[(3,3-difluorocyclobutyl)methyl]thiomorpholine

C10H16BrF2NS — CID 131166134

IUPAC3-(bromomethyl)-4-[(3,3-difluorocyclobutyl)methyl]thiomorpholine
SMILESFC1(F)CC(CN2CCSCC2CBr)C1
InChIInChI=1S/C10H16BrF2NS/c11-5-9-7-15-2-1-14(9)6-8-3-10(12,13)4-8/h8-9H,1-7H2
InChIKeyIUEFJRBMZQTKFP-UHFFFAOYSA-N
MW300.21 g/mol
LogP2.84
Rot. Bonds3

About 3-(bromomethyl)-4-[(3,3-difluorocyclobutyl)methyl]thiomorpholine

3-(bromomethyl)-4-[(3,3-difluorocyclobutyl)methyl]thiomorpholine (PubChem CID 131166134) has the molecular formula C10H16BrF2NS and a molecular weight of 300.21 g/mol. Its IUPAC name is 3-(bromomethyl)-4-[(3,3-difluorocyclobutyl)methyl]thiomorpholine.

Molecular Properties

Compound Name3-(bromomethyl)-4-[(3,3-difluorocyclobutyl)methyl]thiomorpholine
PubChem CID131166134
Molecular FormulaC10H16BrF2NS
Molecular Weight300.21 g/mol
Exact Mass299.02
IUPAC Name3-(bromomethyl)-4-[(3,3-difluorocyclobutyl)methyl]thiomorpholine
SMILESFC1(F)CC(CN2CCSCC2CBr)C1
InChIInChI=1S/C10H16BrF2NS/c11-5-9-7-15-2-1-14(9)6-8-3-10(12,13)4-8/h8-9H,1-7H2
InChIKeyIUEFJRBMZQTKFP-UHFFFAOYSA-N
XLogP2.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
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 3-(bromomethyl)-4-[(3,3-difluorocyclobutyl)methyl]thiomorpholine?
The IUPAC name of 3-(bromomethyl)-4-[(3,3-difluorocyclobutyl)methyl]thiomorpholine (CID 131166134) is 3-(bromomethyl)-4-[(3,3-difluorocyclobutyl)methyl]thiomorpholine.
What is the SMILES notation for 3-(bromomethyl)-4-[(3,3-difluorocyclobutyl)methyl]thiomorpholine?
The canonical SMILES for 3-(bromomethyl)-4-[(3,3-difluorocyclobutyl)methyl]thiomorpholine is FC1(F)CC(CN2CCSCC2CBr)C1.
What is the InChIKey of 3-(bromomethyl)-4-[(3,3-difluorocyclobutyl)methyl]thiomorpholine?
The InChIKey is IUEFJRBMZQTKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrF2NS/c11-5-9-7-15-2-1-14(9)6-8-3-10(12,13)4-8/h8-9H,1-7H2.
What are the key properties of 3-(bromomethyl)-4-[(3,3-difluorocyclobutyl)methyl]thiomorpholine?
3-(bromomethyl)-4-[(3,3-difluorocyclobutyl)methyl]thiomorpholine has a molecular weight of 300.21 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 3-(bromomethyl)-4-[(3,3-difluorocyclobutyl)methyl]thiomorpholine is sourced from PubChem (CID 131166134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).