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

C13H23BrO3S — CID 106493739

IUPAC2-[[1-(bromomethyl)cyclohexyl]methylsulfonylmethyl]oxolane
SMILESO=S(=O)(CC1CCCO1)CC1(CBr)CCCCC1
InChIInChI=1S/C13H23BrO3S/c14-10-13(6-2-1-3-7-13)11-18(15,16)9-12-5-4-8-17-12/h12H,1-11H2
InChIKeyXPIHRDZRNITWAJ-UHFFFAOYSA-N
MW339.30 g/mol
LogP2.93
Rot. Bonds5

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

2-[[1-(bromomethyl)cyclohexyl]methylsulfonylmethyl]oxolane (PubChem CID 106493739) has the molecular formula C13H23BrO3S and a molecular weight of 339.30 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cyclohexyl]methylsulfonylmethyl]oxolane.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cyclohexyl]methylsulfonylmethyl]oxolane
PubChem CID106493739
Molecular FormulaC13H23BrO3S
Molecular Weight339.30 g/mol
Exact Mass338.06
IUPAC Name2-[[1-(bromomethyl)cyclohexyl]methylsulfonylmethyl]oxolane
SMILESO=S(=O)(CC1CCCO1)CC1(CBr)CCCCC1
InChIInChI=1S/C13H23BrO3S/c14-10-13(6-2-1-3-7-13)11-18(15,16)9-12-5-4-8-17-12/h12H,1-11H2
InChIKeyXPIHRDZRNITWAJ-UHFFFAOYSA-N
XLogP2.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 52.93
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)cyclopentyl]methylsulfonyl]oxane
CID 65001519
4-[2-(Bromomethyl)-2-propylpentyl]sulfonyloxane
CID 65005449
1-(Bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cyclohexane
CID 65006544
4-[[1-(Bromomethyl)cyclohexyl]methylsulfonyl]oxane
CID 65006741
1-(Bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cyclohexane
CID 65006791
3-(Bromomethyl)-3-(3-ethylsulfonylpropyl)oxolane
CID 66043439
3-[1-Bromo-2-(bromomethyl)-4-propan-2-yloxybutan-2-yl]thiolane 1,1-dioxide
CID 79453358
3-[1-Bromo-2-(bromomethyl)-4-methoxypentan-2-yl]thiolane 1,1-dioxide
CID 104170918
2-[[1-(Bromomethyl)cyclohexyl]methylsulfanylmethyl]oxolane
CID 106493708
2-[[1-(Bromomethyl)cycloheptyl]methylsulfonylmethyl]oxolane
CID 106493734
2-[[1-(Bromomethyl)cyclobutyl]methylsulfonylmethyl]oxolane
CID 106493738
2-[[1-(Bromomethyl)cyclopentyl]methylsulfonylmethyl]oxolane
CID 106493742

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(bromomethyl)cyclohexyl]methylsulfonylmethyl]oxolane?
The IUPAC name of 2-[[1-(bromomethyl)cyclohexyl]methylsulfonylmethyl]oxolane (CID 106493739) is 2-[[1-(bromomethyl)cyclohexyl]methylsulfonylmethyl]oxolane.
What is the SMILES notation for 2-[[1-(bromomethyl)cyclohexyl]methylsulfonylmethyl]oxolane?
The canonical SMILES for 2-[[1-(bromomethyl)cyclohexyl]methylsulfonylmethyl]oxolane is O=S(=O)(CC1CCCO1)CC1(CBr)CCCCC1.
What is the InChIKey of 2-[[1-(bromomethyl)cyclohexyl]methylsulfonylmethyl]oxolane?
The InChIKey is XPIHRDZRNITWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrO3S/c14-10-13(6-2-1-3-7-13)11-18(15,16)9-12-5-4-8-17-12/h12H,1-11H2.
What are the key properties of 2-[[1-(bromomethyl)cyclohexyl]methylsulfonylmethyl]oxolane?
2-[[1-(bromomethyl)cyclohexyl]methylsulfonylmethyl]oxolane has a molecular weight of 339.30 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cyclohexyl]methylsulfonylmethyl]oxolane is sourced from PubChem (CID 106493739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).