4-(bromomethyl)-4-(tert-butylsulfanylmethyl)oxane

C11H21BrOS — CID 65004336

IUPAC4-(bromomethyl)-4-(tert-butylsulfanylmethyl)oxane
SMILESCC(C)(C)SCC1(CBr)CCOCC1
InChIInChI=1S/C11H21BrOS/c1-10(2,3)14-9-11(8-12)4-6-13-7-5-11/h4-9H2,1-3H3
InChIKeyZZHWKNPKBOMCNT-UHFFFAOYSA-N
MW281.26 g/mol
LogP3.71
Rot. Bonds3

About 4-(bromomethyl)-4-(tert-butylsulfanylmethyl)oxane

4-(bromomethyl)-4-(tert-butylsulfanylmethyl)oxane (PubChem CID 65004336) has the molecular formula C11H21BrOS and a molecular weight of 281.26 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(tert-butylsulfanylmethyl)oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(tert-butylsulfanylmethyl)oxane
PubChem CID65004336
Molecular FormulaC11H21BrOS
Molecular Weight281.26 g/mol
Exact Mass280.05
IUPAC Name4-(bromomethyl)-4-(tert-butylsulfanylmethyl)oxane
SMILESCC(C)(C)SCC1(CBr)CCOCC1
InChIInChI=1S/C11H21BrOS/c1-10(2,3)14-9-11(8-12)4-6-13-7-5-11/h4-9H2,1-3H3
InChIKeyZZHWKNPKBOMCNT-UHFFFAOYSA-N
XLogP3.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 53.71
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-(bromomethyl)-4-(tert-butylsulfanylmethyl)oxane?
The IUPAC name of 4-(bromomethyl)-4-(tert-butylsulfanylmethyl)oxane (CID 65004336) is 4-(bromomethyl)-4-(tert-butylsulfanylmethyl)oxane.
What is the SMILES notation for 4-(bromomethyl)-4-(tert-butylsulfanylmethyl)oxane?
The canonical SMILES for 4-(bromomethyl)-4-(tert-butylsulfanylmethyl)oxane is CC(C)(C)SCC1(CBr)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-(tert-butylsulfanylmethyl)oxane?
The InChIKey is ZZHWKNPKBOMCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrOS/c1-10(2,3)14-9-11(8-12)4-6-13-7-5-11/h4-9H2,1-3H3.
What are the key properties of 4-(bromomethyl)-4-(tert-butylsulfanylmethyl)oxane?
4-(bromomethyl)-4-(tert-butylsulfanylmethyl)oxane has a molecular weight of 281.26 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(tert-butylsulfanylmethyl)oxane is sourced from PubChem (CID 65004336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).