3-(bromomethyl)-4-(2,2-difluoroethyl)thiomorpholine

C7H12BrF2NS — CID 127008837

IUPAC3-(bromomethyl)-4-(2,2-difluoroethyl)thiomorpholine
SMILESFC(F)CN1CCSCC1CBr
InChIInChI=1S/C7H12BrF2NS/c8-3-6-5-12-2-1-11(6)4-7(9)10/h6-7H,1-5H2
InChIKeyYPYWGKLOYYMULL-UHFFFAOYSA-N
MW260.15 g/mol
LogP2.06
Rot. Bonds3

About 3-(bromomethyl)-4-(2,2-difluoroethyl)thiomorpholine

3-(bromomethyl)-4-(2,2-difluoroethyl)thiomorpholine (PubChem CID 127008837) has the molecular formula C7H12BrF2NS and a molecular weight of 260.15 g/mol. Its IUPAC name is 3-(bromomethyl)-4-(2,2-difluoroethyl)thiomorpholine.

Molecular Properties

Compound Name3-(bromomethyl)-4-(2,2-difluoroethyl)thiomorpholine
PubChem CID127008837
Molecular FormulaC7H12BrF2NS
Molecular Weight260.15 g/mol
Exact Mass258.98
IUPAC Name3-(bromomethyl)-4-(2,2-difluoroethyl)thiomorpholine
SMILESFC(F)CN1CCSCC1CBr
InChIInChI=1S/C7H12BrF2NS/c8-3-6-5-12-2-1-11(6)4-7(9)10/h6-7H,1-5H2
InChIKeyYPYWGKLOYYMULL-UHFFFAOYSA-N
XLogP2.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.15
LogP ≤ 52.06
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-(2,2-difluoroethyl)thiomorpholine?
The IUPAC name of 3-(bromomethyl)-4-(2,2-difluoroethyl)thiomorpholine (CID 127008837) is 3-(bromomethyl)-4-(2,2-difluoroethyl)thiomorpholine.
What is the SMILES notation for 3-(bromomethyl)-4-(2,2-difluoroethyl)thiomorpholine?
The canonical SMILES for 3-(bromomethyl)-4-(2,2-difluoroethyl)thiomorpholine is FC(F)CN1CCSCC1CBr.
What is the InChIKey of 3-(bromomethyl)-4-(2,2-difluoroethyl)thiomorpholine?
The InChIKey is YPYWGKLOYYMULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrF2NS/c8-3-6-5-12-2-1-11(6)4-7(9)10/h6-7H,1-5H2.
What are the key properties of 3-(bromomethyl)-4-(2,2-difluoroethyl)thiomorpholine?
3-(bromomethyl)-4-(2,2-difluoroethyl)thiomorpholine has a molecular weight of 260.15 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-(2,2-difluoroethyl)thiomorpholine is sourced from PubChem (CID 127008837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).