3-[1-bromo-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide

C13H25BrO3S — CID 66048209

IUPAC3-[1-bromo-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide
SMILESCC(C)CCOCCC(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H25BrO3S/c1-11(2)3-6-17-7-4-12(9-14)13-5-8-18(15,16)10-13/h11-13H,3-10H2,1-2H3
InChIKeyUAJOHYBMHADCRZ-UHFFFAOYSA-N
MW341.31 g/mol
LogP2.88
Rot. Bonds8

About 3-[1-bromo-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide

3-[1-bromo-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide (PubChem CID 66048209) has the molecular formula C13H25BrO3S and a molecular weight of 341.31 g/mol. Its IUPAC name is 3-[1-bromo-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide
PubChem CID66048209
Molecular FormulaC13H25BrO3S
Molecular Weight341.31 g/mol
Exact Mass340.07
IUPAC Name3-[1-bromo-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide
SMILESCC(C)CCOCCC(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H25BrO3S/c1-11(2)3-6-17-7-4-12(9-14)13-5-8-18(15,16)10-13/h11-13H,3-10H2,1-2H3
InChIKeyUAJOHYBMHADCRZ-UHFFFAOYSA-N
XLogP2.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 52.88
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-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide (CID 66048209) is 3-[1-bromo-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide is CC(C)CCOCCC(CBr)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[1-bromo-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide?
The InChIKey is UAJOHYBMHADCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrO3S/c1-11(2)3-6-17-7-4-12(9-14)13-5-8-18(15,16)10-13/h11-13H,3-10H2,1-2H3.
What are the key properties of 3-[1-bromo-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide has a molecular weight of 341.31 g/mol, XLogP of 2.88, 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-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 66048209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).