[(Z)-2-benzylsulfanyl-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate

C14H21ClN2O4S — CID 134932028

IUPAC[(Z)-2-benzylsulfanyl-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate
SMILESCN(C)/C=C(/C=[N+](C)C)SCc1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C14H21N2S.ClHO4/c1-15(2)10-14(11-16(3)4)17-12-13-8-6-5-7-9-13;2-1(3,4)5/h5-11H,12H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyPXHSNQQUFZVZBY-UHFFFAOYSA-M
MW348.85 g/mol
LogP-2.09
Rot. Bonds5

About [(Z)-2-benzylsulfanyl-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate

[(Z)-2-benzylsulfanyl-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate (PubChem CID 134932028) has the molecular formula C14H21ClN2O4S and a molecular weight of 348.85 g/mol. Its IUPAC name is [(Z)-2-benzylsulfanyl-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate.

Molecular Properties

Compound Name[(Z)-2-benzylsulfanyl-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate
PubChem CID134932028
Molecular FormulaC14H21ClN2O4S
Molecular Weight348.85 g/mol
Exact Mass348.09
IUPAC Name[(Z)-2-benzylsulfanyl-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate
SMILESCN(C)/C=C(/C=[N+](C)C)SCc1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C14H21N2S.ClHO4/c1-15(2)10-14(11-16(3)4)17-12-13-8-6-5-7-9-13;2-1(3,4)5/h5-11H,12H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyPXHSNQQUFZVZBY-UHFFFAOYSA-M
XLogP-2.09
TPSA98.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 5-2.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-benzylsulfanyl-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate?
The IUPAC name of [(Z)-2-benzylsulfanyl-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate (CID 134932028) is [(Z)-2-benzylsulfanyl-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate.
What is the SMILES notation for [(Z)-2-benzylsulfanyl-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate?
The canonical SMILES for [(Z)-2-benzylsulfanyl-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate is CN(C)/C=C(/C=[N+](C)C)SCc1ccccc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [(Z)-2-benzylsulfanyl-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate?
The InChIKey is PXHSNQQUFZVZBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21N2S.ClHO4/c1-15(2)10-14(11-16(3)4)17-12-13-8-6-5-7-9-13;2-1(3,4)5/h5-11H,12H2,1-4H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of [(Z)-2-benzylsulfanyl-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate?
[(Z)-2-benzylsulfanyl-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate has a molecular weight of 348.85 g/mol, XLogP of -2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-benzylsulfanyl-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate is sourced from PubChem (CID 134932028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).