3-bromo-1-(3-bromo-2-ethyl-1-hydroxybutyl)sulfonyl-2-ethylbutan-1-ol

C12H24Br2O4S — CID 23336018

IUPAC3-bromo-1-(3-bromo-2-ethyl-1-hydroxybutyl)sulfonyl-2-ethylbutan-1-ol
SMILESCCC(C(C)Br)C(O)S(=O)(=O)C(O)C(CC)C(C)Br
InChIInChI=1S/C12H24Br2O4S/c1-5-9(7(3)13)11(15)19(17,18)12(16)10(6-2)8(4)14/h7-12,15-16H,5-6H2,1-4H3
InChIKeyXNBIXYHPXPQVEP-UHFFFAOYSA-N
MW424.20 g/mol
LogP2.66
Rot. Bonds8

About 3-bromo-1-(3-bromo-2-ethyl-1-hydroxybutyl)sulfonyl-2-ethylbutan-1-ol

3-bromo-1-(3-bromo-2-ethyl-1-hydroxybutyl)sulfonyl-2-ethylbutan-1-ol (PubChem CID 23336018) has the molecular formula C12H24Br2O4S and a molecular weight of 424.20 g/mol. Its IUPAC name is 3-bromo-1-(3-bromo-2-ethyl-1-hydroxybutyl)sulfonyl-2-ethylbutan-1-ol.

Molecular Properties

Compound Name3-bromo-1-(3-bromo-2-ethyl-1-hydroxybutyl)sulfonyl-2-ethylbutan-1-ol
PubChem CID23336018
Molecular FormulaC12H24Br2O4S
Molecular Weight424.20 g/mol
Exact Mass421.98
IUPAC Name3-bromo-1-(3-bromo-2-ethyl-1-hydroxybutyl)sulfonyl-2-ethylbutan-1-ol
SMILESCCC(C(C)Br)C(O)S(=O)(=O)C(O)C(CC)C(C)Br
InChIInChI=1S/C12H24Br2O4S/c1-5-9(7(3)13)11(15)19(17,18)12(16)10(6-2)8(4)14/h7-12,15-16H,5-6H2,1-4H3
InChIKeyXNBIXYHPXPQVEP-UHFFFAOYSA-N
XLogP2.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.20
LogP ≤ 52.66
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-2-ethyl-1-hydroxybutyl)sulfonyl-2-ethylbutan-1-ol?
The IUPAC name of 3-bromo-1-(3-bromo-2-ethyl-1-hydroxybutyl)sulfonyl-2-ethylbutan-1-ol (CID 23336018) is 3-bromo-1-(3-bromo-2-ethyl-1-hydroxybutyl)sulfonyl-2-ethylbutan-1-ol.
What is the SMILES notation for 3-bromo-1-(3-bromo-2-ethyl-1-hydroxybutyl)sulfonyl-2-ethylbutan-1-ol?
The canonical SMILES for 3-bromo-1-(3-bromo-2-ethyl-1-hydroxybutyl)sulfonyl-2-ethylbutan-1-ol is CCC(C(C)Br)C(O)S(=O)(=O)C(O)C(CC)C(C)Br.
What is the InChIKey of 3-bromo-1-(3-bromo-2-ethyl-1-hydroxybutyl)sulfonyl-2-ethylbutan-1-ol?
The InChIKey is XNBIXYHPXPQVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24Br2O4S/c1-5-9(7(3)13)11(15)19(17,18)12(16)10(6-2)8(4)14/h7-12,15-16H,5-6H2,1-4H3.
What are the key properties of 3-bromo-1-(3-bromo-2-ethyl-1-hydroxybutyl)sulfonyl-2-ethylbutan-1-ol?
3-bromo-1-(3-bromo-2-ethyl-1-hydroxybutyl)sulfonyl-2-ethylbutan-1-ol has a molecular weight of 424.20 g/mol, XLogP of 2.66, 8 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-2-ethyl-1-hydroxybutyl)sulfonyl-2-ethylbutan-1-ol is sourced from PubChem (CID 23336018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).