2-[(3-bromo-2,2-dimethylpropyl)sulfonylmethyl]oxolane

C10H19BrO3S — CID 106493735

IUPAC2-[(3-bromo-2,2-dimethylpropyl)sulfonylmethyl]oxolane
SMILESCC(C)(CBr)CS(=O)(=O)CC1CCCO1
InChIInChI=1S/C10H19BrO3S/c1-10(2,7-11)8-15(12,13)6-9-4-3-5-14-9/h9H,3-8H2,1-2H3
InChIKeyZXFPLFAQLITLKI-UHFFFAOYSA-N
MW299.23 g/mol
LogP2.00
Rot. Bonds5

About 2-[(3-bromo-2,2-dimethylpropyl)sulfonylmethyl]oxolane

2-[(3-bromo-2,2-dimethylpropyl)sulfonylmethyl]oxolane (PubChem CID 106493735) has the molecular formula C10H19BrO3S and a molecular weight of 299.23 g/mol. Its IUPAC name is 2-[(3-bromo-2,2-dimethylpropyl)sulfonylmethyl]oxolane.

Molecular Properties

Compound Name2-[(3-bromo-2,2-dimethylpropyl)sulfonylmethyl]oxolane
PubChem CID106493735
Molecular FormulaC10H19BrO3S
Molecular Weight299.23 g/mol
Exact Mass298.02
IUPAC Name2-[(3-bromo-2,2-dimethylpropyl)sulfonylmethyl]oxolane
SMILESCC(C)(CBr)CS(=O)(=O)CC1CCCO1
InChIInChI=1S/C10H19BrO3S/c1-10(2,7-11)8-15(12,13)6-9-4-3-5-14-9/h9H,3-8H2,1-2H3
InChIKeyZXFPLFAQLITLKI-UHFFFAOYSA-N
XLogP2.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 52.00
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

3-Pentyloxythiolane-1,1-dione
CID 3769744
2-(Propan-2-ylsulfonylmethyl)oxolane
CID 118405084
2-(Propan-2-yloxymethyl)thiolane 1,1-dioxide
CID 156869177
(2R)-2-(tert-butylsulfonylmethyl)oxolane
CID 165172559
(2S)-2-(tert-butylsulfonylmethyl)oxolane
CID 165172638
2-(Tert-butylsulfonylmethyl)oxolane
CID 165172639
(3R)-3-pentoxythiolane 1,1-dioxide
CID 51394053
(3S)-3-pentoxythiolane 1,1-dioxide
CID 51411792
4-(3-Bromo-2,2-dimethylpropyl)sulfonyloxane
CID 65000549
3-(Bromomethyl)-3-(2-methylsulfonylethyl)oxolane
CID 66048332
3-(1-Bromo-4-propan-2-yloxybutan-2-yl)thiolane 1,1-dioxide
CID 66049947
3-(Bromomethyl)-3-(2-ethylsulfonylethyl)oxolane
CID 66050747

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,2-dimethylpropyl)sulfonylmethyl]oxolane?
The IUPAC name of 2-[(3-bromo-2,2-dimethylpropyl)sulfonylmethyl]oxolane (CID 106493735) is 2-[(3-bromo-2,2-dimethylpropyl)sulfonylmethyl]oxolane.
What is the SMILES notation for 2-[(3-bromo-2,2-dimethylpropyl)sulfonylmethyl]oxolane?
The canonical SMILES for 2-[(3-bromo-2,2-dimethylpropyl)sulfonylmethyl]oxolane is CC(C)(CBr)CS(=O)(=O)CC1CCCO1.
What is the InChIKey of 2-[(3-bromo-2,2-dimethylpropyl)sulfonylmethyl]oxolane?
The InChIKey is ZXFPLFAQLITLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO3S/c1-10(2,7-11)8-15(12,13)6-9-4-3-5-14-9/h9H,3-8H2,1-2H3.
What are the key properties of 2-[(3-bromo-2,2-dimethylpropyl)sulfonylmethyl]oxolane?
2-[(3-bromo-2,2-dimethylpropyl)sulfonylmethyl]oxolane has a molecular weight of 299.23 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,2-dimethylpropyl)sulfonylmethyl]oxolane is sourced from PubChem (CID 106493735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).