3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-2-methyloxolane

C11H19BrOS — CID 107746811

IUPAC3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-2-methyloxolane
SMILESCC1OCCC1SCC1(CBr)CCC1
InChIInChI=1S/C11H19BrOS/c1-9-10(3-6-13-9)14-8-11(7-12)4-2-5-11/h9-10H,2-8H2,1H3
InChIKeyKNNSKYAFGAOTEY-UHFFFAOYSA-N
MW279.24 g/mol
LogP3.46
Rot. Bonds4

About 3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-2-methyloxolane

3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-2-methyloxolane (PubChem CID 107746811) has the molecular formula C11H19BrOS and a molecular weight of 279.24 g/mol. Its IUPAC name is 3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-2-methyloxolane.

Molecular Properties

Compound Name3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-2-methyloxolane
PubChem CID107746811
Molecular FormulaC11H19BrOS
Molecular Weight279.24 g/mol
Exact Mass278.03
IUPAC Name3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-2-methyloxolane
SMILESCC1OCCC1SCC1(CBr)CCC1
InChIInChI=1S/C11H19BrOS/c1-9-10(3-6-13-9)14-8-11(7-12)4-2-5-11/h9-10H,2-8H2,1H3
InChIKeyKNNSKYAFGAOTEY-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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Related Compounds

4-[[1-(Bromomethyl)cyclobutyl]methylsulfanyl]oxane
CID 65007802
2-[[1-(Bromomethyl)cyclobutyl]methylsulfanylmethyl]oxolane
CID 106493688
2-[(5-Bromo-3-methylpentyl)sulfanylmethyl]oxolane
CID 106493690
2-[(3-Bromo-2-methylpropyl)sulfanylmethyl]oxolane
CID 106493695
2-[2-(Bromomethyl)pentylsulfanylmethyl]oxolane
CID 106493696
2-[[2-(Bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]oxolane
CID 106493702
2-[2-(Bromomethyl)butylsulfanylmethyl]oxolane
CID 106493706
2-[[2-(Bromomethyl)-2-propylpentyl]sulfanylmethyl]oxolane
CID 106493707
2-[[1-(Bromomethyl)cyclopentyl]methylsulfanylmethyl]oxolane
CID 106493713
2-[(3-Bromo-2,2-dimethylpropyl)sulfanylmethyl]oxolane
CID 106493714
2-[[2-(Bromomethyl)-2-ethylbutyl]sulfanylmethyl]oxolane
CID 106493715
2-[[2-(Bromomethyl)-3-methylbutyl]sulfanylmethyl]oxolane
CID 106493716

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-2-methyloxolane?
The IUPAC name of 3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-2-methyloxolane (CID 107746811) is 3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-2-methyloxolane.
What is the SMILES notation for 3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-2-methyloxolane?
The canonical SMILES for 3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-2-methyloxolane is CC1OCCC1SCC1(CBr)CCC1.
What is the InChIKey of 3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-2-methyloxolane?
The InChIKey is KNNSKYAFGAOTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrOS/c1-9-10(3-6-13-9)14-8-11(7-12)4-2-5-11/h9-10H,2-8H2,1H3.
What are the key properties of 3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-2-methyloxolane?
3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-2-methyloxolane 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 3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-2-methyloxolane is sourced from PubChem (CID 107746811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).