1-bromo-2,2-dimethyl-3-(3-methylbutan-2-ylsulfonyl)propane

C10H21BrO2S — CID 107747043

IUPAC1-bromo-2,2-dimethyl-3-(3-methylbutan-2-ylsulfonyl)propane
SMILESCC(C)C(C)S(=O)(=O)CC(C)(C)CBr
InChIInChI=1S/C10H21BrO2S/c1-8(2)9(3)14(12,13)7-10(4,5)6-11/h8-9H,6-7H2,1-5H3
InChIKeyLIXBGPITHQZOLD-UHFFFAOYSA-N
MW285.25 g/mol
LogP2.87
Rot. Bonds5

About 1-bromo-2,2-dimethyl-3-(3-methylbutan-2-ylsulfonyl)propane

1-bromo-2,2-dimethyl-3-(3-methylbutan-2-ylsulfonyl)propane (PubChem CID 107747043) has the molecular formula C10H21BrO2S and a molecular weight of 285.25 g/mol. Its IUPAC name is 1-bromo-2,2-dimethyl-3-(3-methylbutan-2-ylsulfonyl)propane.

Molecular Properties

Compound Name1-bromo-2,2-dimethyl-3-(3-methylbutan-2-ylsulfonyl)propane
PubChem CID107747043
Molecular FormulaC10H21BrO2S
Molecular Weight285.25 g/mol
Exact Mass284.04
IUPAC Name1-bromo-2,2-dimethyl-3-(3-methylbutan-2-ylsulfonyl)propane
SMILESCC(C)C(C)S(=O)(=O)CC(C)(C)CBr
InChIInChI=1S/C10H21BrO2S/c1-8(2)9(3)14(12,13)7-10(4,5)6-11/h8-9H,6-7H2,1-5H3
InChIKeyLIXBGPITHQZOLD-UHFFFAOYSA-N
XLogP2.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-bromo-2,2-dimethyl-3-(3-methylbutan-2-ylsulfonyl)propane?
The IUPAC name of 1-bromo-2,2-dimethyl-3-(3-methylbutan-2-ylsulfonyl)propane (CID 107747043) is 1-bromo-2,2-dimethyl-3-(3-methylbutan-2-ylsulfonyl)propane.
What is the SMILES notation for 1-bromo-2,2-dimethyl-3-(3-methylbutan-2-ylsulfonyl)propane?
The canonical SMILES for 1-bromo-2,2-dimethyl-3-(3-methylbutan-2-ylsulfonyl)propane is CC(C)C(C)S(=O)(=O)CC(C)(C)CBr.
What is the InChIKey of 1-bromo-2,2-dimethyl-3-(3-methylbutan-2-ylsulfonyl)propane?
The InChIKey is LIXBGPITHQZOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BrO2S/c1-8(2)9(3)14(12,13)7-10(4,5)6-11/h8-9H,6-7H2,1-5H3.
What are the key properties of 1-bromo-2,2-dimethyl-3-(3-methylbutan-2-ylsulfonyl)propane?
1-bromo-2,2-dimethyl-3-(3-methylbutan-2-ylsulfonyl)propane has a molecular weight of 285.25 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,2-dimethyl-3-(3-methylbutan-2-ylsulfonyl)propane is sourced from PubChem (CID 107747043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).