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

C12H21BrO3S — CID 106493742

IUPAC2-[[1-(bromomethyl)cyclopentyl]methylsulfonylmethyl]oxolane
SMILESO=S(=O)(CC1CCCO1)CC1(CBr)CCCC1
InChIInChI=1S/C12H21BrO3S/c13-9-12(5-1-2-6-12)10-17(14,15)8-11-4-3-7-16-11/h11H,1-10H2
InChIKeyGWWZKEXTALHNIX-UHFFFAOYSA-N
MW325.27 g/mol
LogP2.54
Rot. Bonds5

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

2-[[1-(bromomethyl)cyclopentyl]methylsulfonylmethyl]oxolane (PubChem CID 106493742) has the molecular formula C12H21BrO3S and a molecular weight of 325.27 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cyclopentyl]methylsulfonylmethyl]oxolane.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cyclopentyl]methylsulfonylmethyl]oxolane
PubChem CID106493742
Molecular FormulaC12H21BrO3S
Molecular Weight325.27 g/mol
Exact Mass324.04
IUPAC Name2-[[1-(bromomethyl)cyclopentyl]methylsulfonylmethyl]oxolane
SMILESO=S(=O)(CC1CCCO1)CC1(CBr)CCCC1
InChIInChI=1S/C12H21BrO3S/c13-9-12(5-1-2-6-12)10-17(14,15)8-11-4-3-7-16-11/h11H,1-10H2
InChIKeyGWWZKEXTALHNIX-UHFFFAOYSA-N
XLogP2.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 52.54
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

1-(Bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cyclopentane
CID 65001053
4-[[1-(Bromomethyl)cyclopentyl]methylsulfonyl]oxane
CID 65001519
1-(Bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cyclopentane
CID 65001623
4-(Bromomethyl)-4-(cyclopentylmethylsulfonylmethyl)oxane
CID 65004165
4-(Bromomethyl)-4-(cyclopentylsulfonylmethyl)oxane
CID 65004924
3-(Bromomethyl)-3-(3-ethylsulfonylpropyl)oxolane
CID 66043439
3-(Bromomethyl)-3-(3-methylsulfonylpropyl)oxolane
CID 66048323
3-[3-(Bromomethyl)oxolan-3-yl]thiolane 1,1-dioxide
CID 66048559
3-(1-Bromo-4-propan-2-yloxybutan-2-yl)thiolane 1,1-dioxide
CID 66049947
3-(Bromomethyl)-3-(2-ethylsulfonylethyl)oxolane
CID 66050747
3-[1-Bromo-2-(bromomethyl)-4-propan-2-yloxybutan-2-yl]thiolane 1,1-dioxide
CID 79453358
2-[[1-(Bromomethyl)cyclopentyl]methylsulfanylmethyl]oxolane
CID 106493713

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(bromomethyl)cyclopentyl]methylsulfonylmethyl]oxolane?
The IUPAC name of 2-[[1-(bromomethyl)cyclopentyl]methylsulfonylmethyl]oxolane (CID 106493742) is 2-[[1-(bromomethyl)cyclopentyl]methylsulfonylmethyl]oxolane.
What is the SMILES notation for 2-[[1-(bromomethyl)cyclopentyl]methylsulfonylmethyl]oxolane?
The canonical SMILES for 2-[[1-(bromomethyl)cyclopentyl]methylsulfonylmethyl]oxolane is O=S(=O)(CC1CCCO1)CC1(CBr)CCCC1.
What is the InChIKey of 2-[[1-(bromomethyl)cyclopentyl]methylsulfonylmethyl]oxolane?
The InChIKey is GWWZKEXTALHNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO3S/c13-9-12(5-1-2-6-12)10-17(14,15)8-11-4-3-7-16-11/h11H,1-10H2.
What are the key properties of 2-[[1-(bromomethyl)cyclopentyl]methylsulfonylmethyl]oxolane?
2-[[1-(bromomethyl)cyclopentyl]methylsulfonylmethyl]oxolane has a molecular weight of 325.27 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cyclopentyl]methylsulfonylmethyl]oxolane is sourced from PubChem (CID 106493742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).