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

C11H21BrO3S — CID 66049947

IUPAC3-(1-bromo-4-propan-2-yloxybutan-2-yl)thiolane 1,1-dioxide
SMILESCC(C)OCCC(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H21BrO3S/c1-9(2)15-5-3-10(7-12)11-4-6-16(13,14)8-11/h9-11H,3-8H2,1-2H3
InChIKeyJMSFCFFYLCWYHU-UHFFFAOYSA-N
MW313.26 g/mol
LogP2.25
Rot. Bonds6

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

3-(1-bromo-4-propan-2-yloxybutan-2-yl)thiolane 1,1-dioxide (PubChem CID 66049947) has the molecular formula C11H21BrO3S and a molecular weight of 313.26 g/mol. Its IUPAC name is 3-(1-bromo-4-propan-2-yloxybutan-2-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(1-bromo-4-propan-2-yloxybutan-2-yl)thiolane 1,1-dioxide
PubChem CID66049947
Molecular FormulaC11H21BrO3S
Molecular Weight313.26 g/mol
Exact Mass312.04
IUPAC Name3-(1-bromo-4-propan-2-yloxybutan-2-yl)thiolane 1,1-dioxide
SMILESCC(C)OCCC(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H21BrO3S/c1-9(2)15-5-3-10(7-12)11-4-6-16(13,14)8-11/h9-11H,3-8H2,1-2H3
InChIKeyJMSFCFFYLCWYHU-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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Frequently Asked Questions

What is the IUPAC name of 3-(1-bromo-4-propan-2-yloxybutan-2-yl)thiolane 1,1-dioxide?
The IUPAC name of 3-(1-bromo-4-propan-2-yloxybutan-2-yl)thiolane 1,1-dioxide (CID 66049947) is 3-(1-bromo-4-propan-2-yloxybutan-2-yl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(1-bromo-4-propan-2-yloxybutan-2-yl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(1-bromo-4-propan-2-yloxybutan-2-yl)thiolane 1,1-dioxide is CC(C)OCCC(CBr)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1-bromo-4-propan-2-yloxybutan-2-yl)thiolane 1,1-dioxide?
The InChIKey is JMSFCFFYLCWYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO3S/c1-9(2)15-5-3-10(7-12)11-4-6-16(13,14)8-11/h9-11H,3-8H2,1-2H3.
What are the key properties of 3-(1-bromo-4-propan-2-yloxybutan-2-yl)thiolane 1,1-dioxide?
3-(1-bromo-4-propan-2-yloxybutan-2-yl)thiolane 1,1-dioxide 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 3-(1-bromo-4-propan-2-yloxybutan-2-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 66049947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).