2-[[1-(bromomethyl)cyclobutyl]methylsulfonylmethyl]oxolane

C11H19BrO3S — CID 106493738

IUPAC2-[[1-(bromomethyl)cyclobutyl]methylsulfonylmethyl]oxolane
SMILESO=S(=O)(CC1CCCO1)CC1(CBr)CCC1
InChIInChI=1S/C11H19BrO3S/c12-8-11(4-2-5-11)9-16(13,14)7-10-3-1-6-15-10/h10H,1-9H2
InChIKeyPGXJTLCIJIMGPG-UHFFFAOYSA-N
MW311.24 g/mol
LogP2.15
Rot. Bonds5

About 2-[[1-(bromomethyl)cyclobutyl]methylsulfonylmethyl]oxolane

2-[[1-(bromomethyl)cyclobutyl]methylsulfonylmethyl]oxolane (PubChem CID 106493738) has the molecular formula C11H19BrO3S and a molecular weight of 311.24 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cyclobutyl]methylsulfonylmethyl]oxolane.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cyclobutyl]methylsulfonylmethyl]oxolane
PubChem CID106493738
Molecular FormulaC11H19BrO3S
Molecular Weight311.24 g/mol
Exact Mass310.02
IUPAC Name2-[[1-(bromomethyl)cyclobutyl]methylsulfonylmethyl]oxolane
SMILESO=S(=O)(CC1CCCO1)CC1(CBr)CCC1
InChIInChI=1S/C11H19BrO3S/c12-8-11(4-2-5-11)9-16(13,14)7-10-3-1-6-15-10/h10H,1-9H2
InChIKeyPGXJTLCIJIMGPG-UHFFFAOYSA-N
XLogP2.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[[1-(Bromomethyl)cyclobutyl]methylsulfonyl]oxane
CID 65009267
3-(Bromomethyl)-3-(3-ethylsulfonylpropyl)oxolane
CID 66043439
3-(Bromomethyl)-3-(2-ethylsulfonylethyl)oxolane
CID 66050747
3-Bromo-4-[(2-methylpentyl)oxy]-1lambda6-thiolane-1,1-dione
CID 103285113
3-Bromo-4-(2-cyclobutylethoxy)-1lambda6-thiolane-1,1-dione
CID 106204822
2-[[1-(Bromomethyl)cyclobutyl]methylsulfanylmethyl]oxolane
CID 106493688
2-[(5-Bromo-3-methylpentyl)sulfonylmethyl]oxolane
CID 106493722
2-[[2-(Bromomethyl)-3-methylbutyl]sulfonylmethyl]oxolane
CID 106493727
2-(4-Bromobutylsulfonylmethyl)oxolane
CID 106493728
2-[2-(Bromomethyl)pentylsulfonylmethyl]oxolane
CID 106493730
2-[[1-(Bromomethyl)cyclopropyl]methylsulfonylmethyl]oxolane
CID 106493733
2-[(3-Bromo-2,2-dimethylpropyl)sulfonylmethyl]oxolane
CID 106493735

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(bromomethyl)cyclobutyl]methylsulfonylmethyl]oxolane?
The IUPAC name of 2-[[1-(bromomethyl)cyclobutyl]methylsulfonylmethyl]oxolane (CID 106493738) is 2-[[1-(bromomethyl)cyclobutyl]methylsulfonylmethyl]oxolane.
What is the SMILES notation for 2-[[1-(bromomethyl)cyclobutyl]methylsulfonylmethyl]oxolane?
The canonical SMILES for 2-[[1-(bromomethyl)cyclobutyl]methylsulfonylmethyl]oxolane is O=S(=O)(CC1CCCO1)CC1(CBr)CCC1.
What is the InChIKey of 2-[[1-(bromomethyl)cyclobutyl]methylsulfonylmethyl]oxolane?
The InChIKey is PGXJTLCIJIMGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrO3S/c12-8-11(4-2-5-11)9-16(13,14)7-10-3-1-6-15-10/h10H,1-9H2.
What are the key properties of 2-[[1-(bromomethyl)cyclobutyl]methylsulfonylmethyl]oxolane?
2-[[1-(bromomethyl)cyclobutyl]methylsulfonylmethyl]oxolane has a molecular weight of 311.24 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cyclobutyl]methylsulfonylmethyl]oxolane is sourced from PubChem (CID 106493738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).