[(3E)-3-(2-acetylthioxanthen-9-ylidene)propyl]-dimethylazanium chloride

C20H22ClNOS — CID 6434860

IUPAC[(3E)-3-(2-acetylthioxanthen-9-ylidene)propyl]-dimethylazanium chloride
SMILESCC(=O)c1ccc2c(c1)/C(=C/CC[NH+](C)C)c1ccccc1S2.[Cl-]
InChIInChI=1S/C20H21NOS.ClH/c1-14(22)15-10-11-20-18(13-15)16(8-6-12-21(2)3)17-7-4-5-9-19(17)23-20;/h4-5,7-11,13H,6,12H2,1-3H3;1H/b16-8+;
InChIKeyDWUQNHFGCISCNR-OHGISNTKSA-N
MW359.92 g/mol
LogP0.32
Rot. Bonds4

About [(3E)-3-(2-acetylthioxanthen-9-ylidene)propyl]-dimethylazanium chloride

[(3E)-3-(2-acetylthioxanthen-9-ylidene)propyl]-dimethylazanium chloride (PubChem CID 6434860) has the molecular formula C20H22ClNOS and a molecular weight of 359.92 g/mol. Its IUPAC name is [(3E)-3-(2-acetylthioxanthen-9-ylidene)propyl]-dimethylazanium chloride.

Molecular Properties

Compound Name[(3E)-3-(2-acetylthioxanthen-9-ylidene)propyl]-dimethylazanium chloride
PubChem CID6434860
Molecular FormulaC20H22ClNOS
Molecular Weight359.92 g/mol
Exact Mass359.11
IUPAC Name[(3E)-3-(2-acetylthioxanthen-9-ylidene)propyl]-dimethylazanium chloride
SMILESCC(=O)c1ccc2c(c1)/C(=C/CC[NH+](C)C)c1ccccc1S2.[Cl-]
InChIInChI=1S/C20H21NOS.ClH/c1-14(22)15-10-11-20-18(13-15)16(8-6-12-21(2)3)17-7-4-5-9-19(17)23-20;/h4-5,7-11,13H,6,12H2,1-3H3;1H/b16-8+;
InChIKeyDWUQNHFGCISCNR-OHGISNTKSA-N
XLogP0.32
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.92
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3E)-3-(2-acetylthioxanthen-9-ylidene)propyl]-dimethylazanium chloride?
The IUPAC name of [(3E)-3-(2-acetylthioxanthen-9-ylidene)propyl]-dimethylazanium chloride (CID 6434860) is [(3E)-3-(2-acetylthioxanthen-9-ylidene)propyl]-dimethylazanium chloride.
What is the SMILES notation for [(3E)-3-(2-acetylthioxanthen-9-ylidene)propyl]-dimethylazanium chloride?
The canonical SMILES for [(3E)-3-(2-acetylthioxanthen-9-ylidene)propyl]-dimethylazanium chloride is CC(=O)c1ccc2c(c1)/C(=C/CC[NH+](C)C)c1ccccc1S2.[Cl-].
What is the InChIKey of [(3E)-3-(2-acetylthioxanthen-9-ylidene)propyl]-dimethylazanium chloride?
The InChIKey is DWUQNHFGCISCNR-OHGISNTKSA-N. The full InChI is InChI=1S/C20H21NOS.ClH/c1-14(22)15-10-11-20-18(13-15)16(8-6-12-21(2)3)17-7-4-5-9-19(17)23-20;/h4-5,7-11,13H,6,12H2,1-3H3;1H/b16-8+;.
What are the key properties of [(3E)-3-(2-acetylthioxanthen-9-ylidene)propyl]-dimethylazanium chloride?
[(3E)-3-(2-acetylthioxanthen-9-ylidene)propyl]-dimethylazanium chloride has a molecular weight of 359.92 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-(2-acetylthioxanthen-9-ylidene)propyl]-dimethylazanium chloride is sourced from PubChem (CID 6434860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).