1-but-2-enylsulfanylethylidene(dimethyl)azanium

C8H16NS+ — CID 71381292

IUPAC1-but-2-enylsulfanylethylidene(dimethyl)azanium
SMILESCC=CCSC(C)=[N+](C)C
InChIInChI=1S/C8H16NS/c1-5-6-7-10-8(2)9(3)4/h5-6H,7H2,1-4H3/q+1
InChIKeyTZNNUZNJXQKWAB-UHFFFAOYSA-N
MW158.29 g/mol
LogP1.99
Rot. Bonds2

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

1-but-2-enylsulfanylethylidene(dimethyl)azanium (PubChem CID 71381292) has the molecular formula C8H16NS+ and a molecular weight of 158.29 g/mol. Its IUPAC name is 1-but-2-enylsulfanylethylidene(dimethyl)azanium.

Molecular Properties

Compound Name1-but-2-enylsulfanylethylidene(dimethyl)azanium
PubChem CID71381292
Molecular FormulaC8H16NS+
Molecular Weight158.29 g/mol
Exact Mass158.10
IUPAC Name1-but-2-enylsulfanylethylidene(dimethyl)azanium
SMILESCC=CCSC(C)=[N+](C)C
InChIInChI=1S/C8H16NS/c1-5-6-7-10-8(2)9(3)4/h5-6H,7H2,1-4H3/q+1
InChIKeyTZNNUZNJXQKWAB-UHFFFAOYSA-N
XLogP1.99
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.29
LogP ≤ 51.99
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?
The IUPAC name of 1-but-2-enylsulfanylethylidene(dimethyl)azanium (CID 71381292) is 1-but-2-enylsulfanylethylidene(dimethyl)azanium.
What is the SMILES notation for 1-but-2-enylsulfanylethylidene(dimethyl)azanium?
The canonical SMILES for 1-but-2-enylsulfanylethylidene(dimethyl)azanium is CC=CCSC(C)=[N+](C)C.
What is the InChIKey of 1-but-2-enylsulfanylethylidene(dimethyl)azanium?
The InChIKey is TZNNUZNJXQKWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NS/c1-5-6-7-10-8(2)9(3)4/h5-6H,7H2,1-4H3/q+1.
What are the key properties of 1-but-2-enylsulfanylethylidene(dimethyl)azanium?
1-but-2-enylsulfanylethylidene(dimethyl)azanium has a molecular weight of 158.29 g/mol, XLogP of 1.99, 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 is sourced from PubChem (CID 71381292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).