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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Related Compounds

4-[(3,3-difluorocyclobutyl)methyl]thiomorpholine
CID 126793759
3-(bromomethyl)-4-(thiolan-3-yl)thiomorpholine
CID 164656486
3-(bromomethyl)-4-tert-butylsulfonylthiomorpholine
CID 130769973
2-[4-(cyclobutylmethyl)thiomorpholin-3-yl]acetic acid
CID 66443385
1-[(3,3-difluorocyclobutyl)methyl]-4-methylpiperazine
CID 126759873
(4-methylthiomorpholin-3-yl)methanamine
CID 83479318
[4-methyl-1-(thiolan-3-ylmethyl)piperidin-2-yl]methanamine
CID 107133244
2-(bromomethyl)-1-(cyclopropylmethyl)azepane
CID 116638384
1-[(3,3-difluorocyclobutyl)methyl]-4-methoxypiperidine
CID 126793833
3-ethyl-1,1-difluorocyclobutane
CID 67229999
ethane;N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine
CID 177244220
[(2S,4S)-4-fluoro-1-(thiolan-3-ylmethyl)pyrrolidin-2-yl]methanamine;hydrochloride
CID 131067547

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).