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

C12H21BrOS — CID 65000940

IUPAC4-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]oxane
SMILESBrCC1(CSC2CCOCC2)CCCC1
InChIInChI=1S/C12H21BrOS/c13-9-12(5-1-2-6-12)10-15-11-3-7-14-8-4-11/h11H,1-10H2
InChIKeyFYNNMEFHLXVBSP-UHFFFAOYSA-N
MW293.27 g/mol
LogP3.85
Rot. Bonds4

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

4-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]oxane (PubChem CID 65000940) has the molecular formula C12H21BrOS and a molecular weight of 293.27 g/mol. Its IUPAC name is 4-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]oxane.

Molecular Properties

Compound Name4-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]oxane
PubChem CID65000940
Molecular FormulaC12H21BrOS
Molecular Weight293.27 g/mol
Exact Mass292.05
IUPAC Name4-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]oxane
SMILESBrCC1(CSC2CCOCC2)CCCC1
InChIInChI=1S/C12H21BrOS/c13-9-12(5-1-2-6-12)10-15-11-3-7-14-8-4-11/h11H,1-10H2
InChIKeyFYNNMEFHLXVBSP-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 53.85
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)cyclopentyl]methylsulfanyl]oxane?
The IUPAC name of 4-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]oxane (CID 65000940) is 4-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]oxane.
What is the SMILES notation for 4-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]oxane?
The canonical SMILES for 4-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]oxane is BrCC1(CSC2CCOCC2)CCCC1.
What is the InChIKey of 4-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]oxane?
The InChIKey is FYNNMEFHLXVBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrOS/c13-9-12(5-1-2-6-12)10-15-11-3-7-14-8-4-11/h11H,1-10H2.
What are the key properties of 4-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]oxane?
4-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]oxane has a molecular weight of 293.27 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]oxane is sourced from PubChem (CID 65000940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).