3-(1-bromo-4-butoxybutan-2-yl)thiolane 1,1-dioxide

C12H23BrO3S — CID 66050384

IUPAC3-(1-bromo-4-butoxybutan-2-yl)thiolane 1,1-dioxide
SMILESCCCCOCCC(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H23BrO3S/c1-2-3-6-16-7-4-11(9-13)12-5-8-17(14,15)10-12/h11-12H,2-10H2,1H3
InChIKeyJBFUSBAHAXWWFK-UHFFFAOYSA-N
MW327.28 g/mol
LogP2.64
Rot. Bonds8

About 3-(1-bromo-4-butoxybutan-2-yl)thiolane 1,1-dioxide

3-(1-bromo-4-butoxybutan-2-yl)thiolane 1,1-dioxide (PubChem CID 66050384) has the molecular formula C12H23BrO3S and a molecular weight of 327.28 g/mol. Its IUPAC name is 3-(1-bromo-4-butoxybutan-2-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(1-bromo-4-butoxybutan-2-yl)thiolane 1,1-dioxide
PubChem CID66050384
Molecular FormulaC12H23BrO3S
Molecular Weight327.28 g/mol
Exact Mass326.06
IUPAC Name3-(1-bromo-4-butoxybutan-2-yl)thiolane 1,1-dioxide
SMILESCCCCOCCC(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H23BrO3S/c1-2-3-6-16-7-4-11(9-13)12-5-8-17(14,15)10-12/h11-12H,2-10H2,1H3
InChIKeyJBFUSBAHAXWWFK-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 52.64
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-bromo-4-butoxybutan-2-yl)thiolane 1,1-dioxide?
The IUPAC name of 3-(1-bromo-4-butoxybutan-2-yl)thiolane 1,1-dioxide (CID 66050384) is 3-(1-bromo-4-butoxybutan-2-yl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(1-bromo-4-butoxybutan-2-yl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(1-bromo-4-butoxybutan-2-yl)thiolane 1,1-dioxide is CCCCOCCC(CBr)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1-bromo-4-butoxybutan-2-yl)thiolane 1,1-dioxide?
The InChIKey is JBFUSBAHAXWWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO3S/c1-2-3-6-16-7-4-11(9-13)12-5-8-17(14,15)10-12/h11-12H,2-10H2,1H3.
What are the key properties of 3-(1-bromo-4-butoxybutan-2-yl)thiolane 1,1-dioxide?
3-(1-bromo-4-butoxybutan-2-yl)thiolane 1,1-dioxide has a molecular weight of 327.28 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromo-4-butoxybutan-2-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 66050384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).