bromo-(1-bromobutan-2-yl)-dimethyl-λ4-sulfane

C6H14Br2S — CID 12772245

IUPACbromo-(1-bromobutan-2-yl)-dimethyl-λ4-sulfane
SMILESCCC(CBr)S(C)(C)Br
InChIInChI=1S/C6H14Br2S/c1-4-6(5-7)9(2,3)8/h6H,4-5H2,1-3H3
InChIKeyCULAFUTZLHNWPZ-UHFFFAOYSA-N
MW278.05 g/mol
LogP3.53
Rot. Bonds3

About bromo-(1-bromobutan-2-yl)-dimethyl-λ4-sulfane

bromo-(1-bromobutan-2-yl)-dimethyl-λ4-sulfane (PubChem CID 12772245) has the molecular formula C6H14Br2S and a molecular weight of 278.05 g/mol. Its IUPAC name is bromo-(1-bromobutan-2-yl)-dimethyl-λ4-sulfane.

Molecular Properties

Compound Namebromo-(1-bromobutan-2-yl)-dimethyl-λ4-sulfane
PubChem CID12772245
Molecular FormulaC6H14Br2S
Molecular Weight278.05 g/mol
Exact Mass275.92
IUPAC Namebromo-(1-bromobutan-2-yl)-dimethyl-λ4-sulfane
SMILESCCC(CBr)S(C)(C)Br
InChIInChI=1S/C6H14Br2S/c1-4-6(5-7)9(2,3)8/h6H,4-5H2,1-3H3
InChIKeyCULAFUTZLHNWPZ-UHFFFAOYSA-N
XLogP3.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.05
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 bromo-(1-bromobutan-2-yl)-dimethyl-λ4-sulfane?
The IUPAC name of bromo-(1-bromobutan-2-yl)-dimethyl-λ4-sulfane (CID 12772245) is bromo-(1-bromobutan-2-yl)-dimethyl-λ4-sulfane.
What is the SMILES notation for bromo-(1-bromobutan-2-yl)-dimethyl-λ4-sulfane?
The canonical SMILES for bromo-(1-bromobutan-2-yl)-dimethyl-λ4-sulfane is CCC(CBr)S(C)(C)Br.
What is the InChIKey of bromo-(1-bromobutan-2-yl)-dimethyl-λ4-sulfane?
The InChIKey is CULAFUTZLHNWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14Br2S/c1-4-6(5-7)9(2,3)8/h6H,4-5H2,1-3H3.
What are the key properties of bromo-(1-bromobutan-2-yl)-dimethyl-λ4-sulfane?
bromo-(1-bromobutan-2-yl)-dimethyl-λ4-sulfane has a molecular weight of 278.05 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-(1-bromobutan-2-yl)-dimethyl-λ4-sulfane is sourced from PubChem (CID 12772245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).