2-(4-bromobutylsulfonylmethyl)oxolane

C9H17BrO3S — CID 106493728

IUPAC2-(4-bromobutylsulfonylmethyl)oxolane
SMILESO=S(=O)(CCCCBr)CC1CCCO1
InChIInChI=1S/C9H17BrO3S/c10-5-1-2-7-14(11,12)8-9-4-3-6-13-9/h9H,1-8H2
InChIKeyKTIMUHLWJPCMBR-UHFFFAOYSA-N
MW285.20 g/mol
LogP1.76
Rot. Bonds6

About 2-(4-bromobutylsulfonylmethyl)oxolane

2-(4-bromobutylsulfonylmethyl)oxolane (PubChem CID 106493728) has the molecular formula C9H17BrO3S and a molecular weight of 285.20 g/mol. Its IUPAC name is 2-(4-bromobutylsulfonylmethyl)oxolane.

Molecular Properties

Compound Name2-(4-bromobutylsulfonylmethyl)oxolane
PubChem CID106493728
Molecular FormulaC9H17BrO3S
Molecular Weight285.20 g/mol
Exact Mass284.01
IUPAC Name2-(4-bromobutylsulfonylmethyl)oxolane
SMILESO=S(=O)(CCCCBr)CC1CCCO1
InChIInChI=1S/C9H17BrO3S/c10-5-1-2-7-14(11,12)8-9-4-3-6-13-9/h9H,1-8H2
InChIKeyKTIMUHLWJPCMBR-UHFFFAOYSA-N
XLogP1.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-bromobutylsulfonylmethyl)oxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-Bromo-3,3,3-trifluoropropyl)sulfonylmethyl]oxolane
CID 106493736
3-Pentyloxythiolane-1,1-dione
CID 3769744
2-(Propan-2-ylsulfonylmethyl)oxolane
CID 118405084
2-(Propan-2-yloxymethyl)thiolane 1,1-dioxide
CID 156869177
(3R)-3-pentoxythiolane 1,1-dioxide
CID 51394053
(3S)-3-pentoxythiolane 1,1-dioxide
CID 51411792
4-(4-Bromobutylsulfonyl)oxane
CID 62996053
4-(5-Bromopentylsulfonyl)oxane
CID 64209768
3-Bromo-4-(pentan-2-yloxy)-1lambda6-thiolane-1,1-dione
CID 102984532
3-Bromo-4-[(2-methylpentyl)oxy]-1lambda6-thiolane-1,1-dione
CID 103285113
3-Bromo-4-(2-cyclopropylethoxy)-1lambda6-thiolane-1,1-dione
CID 106204732
2-(5-Bromopentylsulfanylmethyl)oxolane
CID 106493701

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutylsulfonylmethyl)oxolane?
The IUPAC name of 2-(4-bromobutylsulfonylmethyl)oxolane (CID 106493728) is 2-(4-bromobutylsulfonylmethyl)oxolane.
What is the SMILES notation for 2-(4-bromobutylsulfonylmethyl)oxolane?
The canonical SMILES for 2-(4-bromobutylsulfonylmethyl)oxolane is O=S(=O)(CCCCBr)CC1CCCO1.
What is the InChIKey of 2-(4-bromobutylsulfonylmethyl)oxolane?
The InChIKey is KTIMUHLWJPCMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO3S/c10-5-1-2-7-14(11,12)8-9-4-3-6-13-9/h9H,1-8H2.
What are the key properties of 2-(4-bromobutylsulfonylmethyl)oxolane?
2-(4-bromobutylsulfonylmethyl)oxolane has a molecular weight of 285.20 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutylsulfonylmethyl)oxolane is sourced from PubChem (CID 106493728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).