1-but-2-enylsulfanylethylidene(dimethyl)azanium bromide

C8H16BrNS — CID 71381291

IUPAC1-but-2-enylsulfanylethylidene(dimethyl)azanium bromide
SMILESCC=CCSC(C)=[N+](C)C.[Br-]
InChIInChI=1S/C8H16NS.BrH/c1-5-6-7-10-8(2)9(3)4;/h5-6H,7H2,1-4H3;1H/q+1;/p-1
InChIKeyXTKKUQOTWCUURD-UHFFFAOYSA-M
MW238.19 g/mol
LogP-1.01
Rot. Bonds2

About 1-but-2-enylsulfanylethylidene(dimethyl)azanium bromide

1-but-2-enylsulfanylethylidene(dimethyl)azanium bromide (PubChem CID 71381291) has the molecular formula C8H16BrNS and a molecular weight of 238.19 g/mol. Its IUPAC name is 1-but-2-enylsulfanylethylidene(dimethyl)azanium bromide.

Molecular Properties

Compound Name1-but-2-enylsulfanylethylidene(dimethyl)azanium bromide
PubChem CID71381291
Molecular FormulaC8H16BrNS
Molecular Weight238.19 g/mol
Exact Mass237.02
IUPAC Name1-but-2-enylsulfanylethylidene(dimethyl)azanium bromide
SMILESCC=CCSC(C)=[N+](C)C.[Br-]
InChIInChI=1S/C8H16NS.BrH/c1-5-6-7-10-8(2)9(3)4;/h5-6H,7H2,1-4H3;1H/q+1;/p-1
InChIKeyXTKKUQOTWCUURD-UHFFFAOYSA-M
XLogP-1.01
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 5-1.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-enylsulfanylethylidene(dimethyl)azanium bromide?
The IUPAC name of 1-but-2-enylsulfanylethylidene(dimethyl)azanium bromide (CID 71381291) is 1-but-2-enylsulfanylethylidene(dimethyl)azanium bromide.
What is the SMILES notation for 1-but-2-enylsulfanylethylidene(dimethyl)azanium bromide?
The canonical SMILES for 1-but-2-enylsulfanylethylidene(dimethyl)azanium bromide is CC=CCSC(C)=[N+](C)C.[Br-].
What is the InChIKey of 1-but-2-enylsulfanylethylidene(dimethyl)azanium bromide?
The InChIKey is XTKKUQOTWCUURD-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16NS.BrH/c1-5-6-7-10-8(2)9(3)4;/h5-6H,7H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-but-2-enylsulfanylethylidene(dimethyl)azanium bromide?
1-but-2-enylsulfanylethylidene(dimethyl)azanium bromide has a molecular weight of 238.19 g/mol, XLogP of -1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enylsulfanylethylidene(dimethyl)azanium bromide is sourced from PubChem (CID 71381291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).