3-(1-bromo-3-methoxy-3-methylbutyl)thiolane 1,1-dioxide

C10H19BrO3S — CID 106676218

IUPAC3-(1-bromo-3-methoxy-3-methylbutyl)thiolane 1,1-dioxide
SMILESCOC(C)(C)CC(Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H19BrO3S/c1-10(2,14-3)6-9(11)8-4-5-15(12,13)7-8/h8-9H,4-7H2,1-3H3
InChIKeyXTSLLVBQAGCNHR-UHFFFAOYSA-N
MW299.23 g/mol
LogP2.00
Rot. Bonds4

About 3-(1-bromo-3-methoxy-3-methylbutyl)thiolane 1,1-dioxide

3-(1-bromo-3-methoxy-3-methylbutyl)thiolane 1,1-dioxide (PubChem CID 106676218) has the molecular formula C10H19BrO3S and a molecular weight of 299.23 g/mol. Its IUPAC name is 3-(1-bromo-3-methoxy-3-methylbutyl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(1-bromo-3-methoxy-3-methylbutyl)thiolane 1,1-dioxide
PubChem CID106676218
Molecular FormulaC10H19BrO3S
Molecular Weight299.23 g/mol
Exact Mass298.02
IUPAC Name3-(1-bromo-3-methoxy-3-methylbutyl)thiolane 1,1-dioxide
SMILESCOC(C)(C)CC(Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H19BrO3S/c1-10(2,14-3)6-9(11)8-4-5-15(12,13)7-8/h8-9H,4-7H2,1-3H3
InChIKeyXTSLLVBQAGCNHR-UHFFFAOYSA-N
XLogP2.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 52.00
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-Bromo-3-methoxypropyl)thiolane 1,1-dioxide
CID 62320384
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-(1-Bromo-4-methoxybutan-2-yl)thiolane 1,1-dioxide
CID 66050835
3-(1-Bromo-5-methoxypentan-2-yl)thiolane 1,1-dioxide
CID 66050836
3-[Bromo-(5-methyloxolan-2-yl)methyl]thiolane 1,1-dioxide
CID 82838752
3-(1-Bromo-5-methoxy-5-methylhexan-2-yl)thiolane 1,1-dioxide
CID 103018359
3-Bromo-4-(3-methoxy-3-methylbutyl)thiolane
CID 103036527
3-(1-Bromo-4-methoxypentan-2-yl)thiolane 1,1-dioxide
CID 104170797
3-(1-Bromo-6-methoxyhexan-2-yl)thiolane 1,1-dioxide
CID 104650684

Frequently Asked Questions

What is the IUPAC name of 3-(1-bromo-3-methoxy-3-methylbutyl)thiolane 1,1-dioxide?
The IUPAC name of 3-(1-bromo-3-methoxy-3-methylbutyl)thiolane 1,1-dioxide (CID 106676218) is 3-(1-bromo-3-methoxy-3-methylbutyl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(1-bromo-3-methoxy-3-methylbutyl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(1-bromo-3-methoxy-3-methylbutyl)thiolane 1,1-dioxide is COC(C)(C)CC(Br)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1-bromo-3-methoxy-3-methylbutyl)thiolane 1,1-dioxide?
The InChIKey is XTSLLVBQAGCNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO3S/c1-10(2,14-3)6-9(11)8-4-5-15(12,13)7-8/h8-9H,4-7H2,1-3H3.
What are the key properties of 3-(1-bromo-3-methoxy-3-methylbutyl)thiolane 1,1-dioxide?
3-(1-bromo-3-methoxy-3-methylbutyl)thiolane 1,1-dioxide has a molecular weight of 299.23 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromo-3-methoxy-3-methylbutyl)thiolane 1,1-dioxide is sourced from PubChem (CID 106676218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).