2-[[2-(bromomethyl)-3-methylbutyl]sulfonylmethyl]oxolane

C11H21BrO3S — CID 106493727

IUPAC2-[[2-(bromomethyl)-3-methylbutyl]sulfonylmethyl]oxolane
SMILESCC(C)C(CBr)CS(=O)(=O)CC1CCCO1
InChIInChI=1S/C11H21BrO3S/c1-9(2)10(6-12)7-16(13,14)8-11-4-3-5-15-11/h9-11H,3-8H2,1-2H3
InChIKeyKRMDQOSEONDZAM-UHFFFAOYSA-N
MW313.26 g/mol
LogP2.25
Rot. Bonds6

About 2-[[2-(bromomethyl)-3-methylbutyl]sulfonylmethyl]oxolane

2-[[2-(bromomethyl)-3-methylbutyl]sulfonylmethyl]oxolane (PubChem CID 106493727) has the molecular formula C11H21BrO3S and a molecular weight of 313.26 g/mol. Its IUPAC name is 2-[[2-(bromomethyl)-3-methylbutyl]sulfonylmethyl]oxolane.

Molecular Properties

Compound Name2-[[2-(bromomethyl)-3-methylbutyl]sulfonylmethyl]oxolane
PubChem CID106493727
Molecular FormulaC11H21BrO3S
Molecular Weight313.26 g/mol
Exact Mass312.04
IUPAC Name2-[[2-(bromomethyl)-3-methylbutyl]sulfonylmethyl]oxolane
SMILESCC(C)C(CBr)CS(=O)(=O)CC1CCCO1
InChIInChI=1S/C11H21BrO3S/c1-9(2)10(6-12)7-16(13,14)8-11-4-3-5-15-11/h9-11H,3-8H2,1-2H3
InChIKeyKRMDQOSEONDZAM-UHFFFAOYSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 52.25
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-(2-Propan-2-yloxyethyl)thiolane 1,1-dioxide
CID 166007730
4-[2-(Bromomethyl)butylsulfonyl]oxane
CID 65000551
4-[2-(Bromomethyl)-3-methylbutyl]sulfonyloxane
CID 65012519
3-[1-Bromo-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide
CID 66048209
3-(1-Bromo-4-propan-2-yloxybutan-2-yl)thiolane 1,1-dioxide
CID 66049947
3-(1-Bromo-4-ethoxybutan-2-yl)thiolane 1,1-dioxide
CID 66050163
3-(1-Bromo-4-butoxybutan-2-yl)thiolane 1,1-dioxide
CID 66050384
3-(Bromomethyl)-3-(2-ethylsulfonylethyl)oxolane
CID 66050747
3-(1-Bromo-4-methoxybutan-2-yl)thiolane 1,1-dioxide
CID 66050835
2-(3-Methylbutylsulfonylmethyl)oxolane
CID 78876919
3-[1-Bromo-2-(bromomethyl)-4-propan-2-yloxybutan-2-yl]thiolane 1,1-dioxide
CID 79453358
3-Bromo-4-(pentan-2-yloxy)-1lambda6-thiolane-1,1-dione
CID 102984532

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(bromomethyl)-3-methylbutyl]sulfonylmethyl]oxolane?
The IUPAC name of 2-[[2-(bromomethyl)-3-methylbutyl]sulfonylmethyl]oxolane (CID 106493727) is 2-[[2-(bromomethyl)-3-methylbutyl]sulfonylmethyl]oxolane.
What is the SMILES notation for 2-[[2-(bromomethyl)-3-methylbutyl]sulfonylmethyl]oxolane?
The canonical SMILES for 2-[[2-(bromomethyl)-3-methylbutyl]sulfonylmethyl]oxolane is CC(C)C(CBr)CS(=O)(=O)CC1CCCO1.
What is the InChIKey of 2-[[2-(bromomethyl)-3-methylbutyl]sulfonylmethyl]oxolane?
The InChIKey is KRMDQOSEONDZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO3S/c1-9(2)10(6-12)7-16(13,14)8-11-4-3-5-15-11/h9-11H,3-8H2,1-2H3.
What are the key properties of 2-[[2-(bromomethyl)-3-methylbutyl]sulfonylmethyl]oxolane?
2-[[2-(bromomethyl)-3-methylbutyl]sulfonylmethyl]oxolane has a molecular weight of 313.26 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(bromomethyl)-3-methylbutyl]sulfonylmethyl]oxolane is sourced from PubChem (CID 106493727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).