4-(bromomethyl)-4-(cyclopentylsulfanylmethyl)oxane

C12H21BrOS — CID 65004441

IUPAC4-(bromomethyl)-4-(cyclopentylsulfanylmethyl)oxane
SMILESBrCC1(CSC2CCCC2)CCOCC1
InChIInChI=1S/C12H21BrOS/c13-9-12(5-7-14-8-6-12)10-15-11-3-1-2-4-11/h11H,1-10H2
InChIKeyWHVPHVHBIMVXSK-UHFFFAOYSA-N
MW293.27 g/mol
LogP3.85
Rot. Bonds4

About 4-(bromomethyl)-4-(cyclopentylsulfanylmethyl)oxane

4-(bromomethyl)-4-(cyclopentylsulfanylmethyl)oxane (PubChem CID 65004441) has the molecular formula C12H21BrOS and a molecular weight of 293.27 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(cyclopentylsulfanylmethyl)oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(cyclopentylsulfanylmethyl)oxane
PubChem CID65004441
Molecular FormulaC12H21BrOS
Molecular Weight293.27 g/mol
Exact Mass292.05
IUPAC Name4-(bromomethyl)-4-(cyclopentylsulfanylmethyl)oxane
SMILESBrCC1(CSC2CCCC2)CCOCC1
InChIInChI=1S/C12H21BrOS/c13-9-12(5-7-14-8-6-12)10-15-11-3-1-2-4-11/h11H,1-10H2
InChIKeyWHVPHVHBIMVXSK-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-(bromomethyl)-4-(cyclopentylsulfanylmethyl)oxane?
The IUPAC name of 4-(bromomethyl)-4-(cyclopentylsulfanylmethyl)oxane (CID 65004441) is 4-(bromomethyl)-4-(cyclopentylsulfanylmethyl)oxane.
What is the SMILES notation for 4-(bromomethyl)-4-(cyclopentylsulfanylmethyl)oxane?
The canonical SMILES for 4-(bromomethyl)-4-(cyclopentylsulfanylmethyl)oxane is BrCC1(CSC2CCCC2)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-(cyclopentylsulfanylmethyl)oxane?
The InChIKey is WHVPHVHBIMVXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrOS/c13-9-12(5-7-14-8-6-12)10-15-11-3-1-2-4-11/h11H,1-10H2.
What are the key properties of 4-(bromomethyl)-4-(cyclopentylsulfanylmethyl)oxane?
4-(bromomethyl)-4-(cyclopentylsulfanylmethyl)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-(bromomethyl)-4-(cyclopentylsulfanylmethyl)oxane is sourced from PubChem (CID 65004441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).