3-bromo-1-(3-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol

C10H20Br2O4S — CID 23336016

IUPAC3-bromo-1-(3-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol
SMILESCC(Br)C(C)C(O)S(=O)(=O)C(O)C(C)C(C)Br
InChIInChI=1S/C10H20Br2O4S/c1-5(7(3)11)9(13)17(15,16)10(14)6(2)8(4)12/h5-10,13-14H,1-4H3
InChIKeyXZEANYHUBYZEQK-UHFFFAOYSA-N
MW396.14 g/mol
LogP1.88
Rot. Bonds6

About 3-bromo-1-(3-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol

3-bromo-1-(3-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol (PubChem CID 23336016) has the molecular formula C10H20Br2O4S and a molecular weight of 396.14 g/mol. Its IUPAC name is 3-bromo-1-(3-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol.

Molecular Properties

Compound Name3-bromo-1-(3-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol
PubChem CID23336016
Molecular FormulaC10H20Br2O4S
Molecular Weight396.14 g/mol
Exact Mass393.94
IUPAC Name3-bromo-1-(3-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol
SMILESCC(Br)C(C)C(O)S(=O)(=O)C(O)C(C)C(C)Br
InChIInChI=1S/C10H20Br2O4S/c1-5(7(3)11)9(13)17(15,16)10(14)6(2)8(4)12/h5-10,13-14H,1-4H3
InChIKeyXZEANYHUBYZEQK-UHFFFAOYSA-N
XLogP1.88
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.14
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-bromo-1-(3-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol?
The IUPAC name of 3-bromo-1-(3-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol (CID 23336016) is 3-bromo-1-(3-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol.
What is the SMILES notation for 3-bromo-1-(3-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol?
The canonical SMILES for 3-bromo-1-(3-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol is CC(Br)C(C)C(O)S(=O)(=O)C(O)C(C)C(C)Br.
What is the InChIKey of 3-bromo-1-(3-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol?
The InChIKey is XZEANYHUBYZEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20Br2O4S/c1-5(7(3)11)9(13)17(15,16)10(14)6(2)8(4)12/h5-10,13-14H,1-4H3.
What are the key properties of 3-bromo-1-(3-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol?
3-bromo-1-(3-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol has a molecular weight of 396.14 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol is sourced from PubChem (CID 23336016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).