4-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]oxane

C11H19BrOS — CID 65007802

IUPAC4-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]oxane
SMILESBrCC1(CSC2CCOCC2)CCC1
InChIInChI=1S/C11H19BrOS/c12-8-11(4-1-5-11)9-14-10-2-6-13-7-3-10/h10H,1-9H2
InChIKeyZLEPCERYVYDUOI-UHFFFAOYSA-N
MW279.24 g/mol
LogP3.46
Rot. Bonds4

About 4-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]oxane

4-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]oxane (PubChem CID 65007802) has the molecular formula C11H19BrOS and a molecular weight of 279.24 g/mol. Its IUPAC name is 4-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]oxane.

Molecular Properties

Compound Name4-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]oxane
PubChem CID65007802
Molecular FormulaC11H19BrOS
Molecular Weight279.24 g/mol
Exact Mass278.03
IUPAC Name4-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]oxane
SMILESBrCC1(CSC2CCOCC2)CCC1
InChIInChI=1S/C11H19BrOS/c12-8-11(4-1-5-11)9-14-10-2-6-13-7-3-10/h10H,1-9H2
InChIKeyZLEPCERYVYDUOI-UHFFFAOYSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 53.46
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-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]oxane?
The IUPAC name of 4-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]oxane (CID 65007802) is 4-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]oxane.
What is the SMILES notation for 4-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]oxane?
The canonical SMILES for 4-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]oxane is BrCC1(CSC2CCOCC2)CCC1.
What is the InChIKey of 4-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]oxane?
The InChIKey is ZLEPCERYVYDUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrOS/c12-8-11(4-1-5-11)9-14-10-2-6-13-7-3-10/h10H,1-9H2.
What are the key properties of 4-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]oxane?
4-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]oxane has a molecular weight of 279.24 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]oxane is sourced from PubChem (CID 65007802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).