dimethyl(propa-1,2-dienyl)sulfanium bromide

C5H9BrS — CID 18317638

IUPACdimethyl(propa-1,2-dienyl)sulfanium bromide
SMILESC=C=C[S+](C)C.[Br-]
InChIInChI=1S/C5H9S.BrH/c1-4-5-6(2)3;/h5H,1H2,2-3H3;1H/q+1;/p-1
InChIKeyZYAFCCKFLFTQAZ-UHFFFAOYSA-M
MW181.10 g/mol
LogP-1.83
Rot. Bonds1

About dimethyl(propa-1,2-dienyl)sulfanium bromide

dimethyl(propa-1,2-dienyl)sulfanium bromide (PubChem CID 18317638) has the molecular formula C5H9BrS and a molecular weight of 181.10 g/mol. Its IUPAC name is dimethyl(propa-1,2-dienyl)sulfanium bromide.

Molecular Properties

Compound Namedimethyl(propa-1,2-dienyl)sulfanium bromide
PubChem CID18317638
Molecular FormulaC5H9BrS
Molecular Weight181.10 g/mol
Exact Mass179.96
IUPAC Namedimethyl(propa-1,2-dienyl)sulfanium bromide
SMILESC=C=C[S+](C)C.[Br-]
InChIInChI=1S/C5H9S.BrH/c1-4-5-6(2)3;/h5H,1H2,2-3H3;1H/q+1;/p-1
InChIKeyZYAFCCKFLFTQAZ-UHFFFAOYSA-M
XLogP-1.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.10
LogP ≤ 5-1.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl(propa-1,2-dienyl)sulfanium bromide?
The IUPAC name of dimethyl(propa-1,2-dienyl)sulfanium bromide (CID 18317638) is dimethyl(propa-1,2-dienyl)sulfanium bromide.
What is the SMILES notation for dimethyl(propa-1,2-dienyl)sulfanium bromide?
The canonical SMILES for dimethyl(propa-1,2-dienyl)sulfanium bromide is C=C=C[S+](C)C.[Br-].
What is the InChIKey of dimethyl(propa-1,2-dienyl)sulfanium bromide?
The InChIKey is ZYAFCCKFLFTQAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9S.BrH/c1-4-5-6(2)3;/h5H,1H2,2-3H3;1H/q+1;/p-1.
What are the key properties of dimethyl(propa-1,2-dienyl)sulfanium bromide?
dimethyl(propa-1,2-dienyl)sulfanium bromide has a molecular weight of 181.10 g/mol, XLogP of -1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(propa-1,2-dienyl)sulfanium bromide is sourced from PubChem (CID 18317638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).