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

C13H23BrOS — CID 65002513

IUPAC4-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]oxane
SMILESBrCC1(CSC2CCOCC2)CCCCC1
InChIInChI=1S/C13H23BrOS/c14-10-13(6-2-1-3-7-13)11-16-12-4-8-15-9-5-12/h12H,1-11H2
InChIKeyVEACDZSNJIRAMW-UHFFFAOYSA-N
MW307.30 g/mol
LogP4.24
Rot. Bonds4

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

4-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]oxane (PubChem CID 65002513) has the molecular formula C13H23BrOS and a molecular weight of 307.30 g/mol. Its IUPAC name is 4-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]oxane.

Molecular Properties

Compound Name4-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]oxane
PubChem CID65002513
Molecular FormulaC13H23BrOS
Molecular Weight307.30 g/mol
Exact Mass306.07
IUPAC Name4-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]oxane
SMILESBrCC1(CSC2CCOCC2)CCCCC1
InChIInChI=1S/C13H23BrOS/c14-10-13(6-2-1-3-7-13)11-16-12-4-8-15-9-5-12/h12H,1-11H2
InChIKeyVEACDZSNJIRAMW-UHFFFAOYSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 54.24
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)cyclohexyl]methylsulfanyl]oxane?
The IUPAC name of 4-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]oxane (CID 65002513) is 4-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]oxane.
What is the SMILES notation for 4-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]oxane?
The canonical SMILES for 4-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]oxane is BrCC1(CSC2CCOCC2)CCCCC1.
What is the InChIKey of 4-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]oxane?
The InChIKey is VEACDZSNJIRAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrOS/c14-10-13(6-2-1-3-7-13)11-16-12-4-8-15-9-5-12/h12H,1-11H2.
What are the key properties of 4-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]oxane?
4-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]oxane has a molecular weight of 307.30 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]oxane is sourced from PubChem (CID 65002513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).