[(E)-2-amino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium

C21H18N2PS+ — CID 6083234

IUPAC[(E)-2-amino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium
SMILESN#C/C(=C(/N)S)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17N2PS/c22-16-20(21(23)25)24(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,23H2/p+1/b21-20+
InChIKeyMWQWPEKZLYNPJU-QZQOTICOSA-O
MW361.43 g/mol
LogP3.56
Rot. Bonds4

About [(E)-2-amino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium

[(E)-2-amino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium (PubChem CID 6083234) has the molecular formula C21H18N2PS+ and a molecular weight of 361.43 g/mol. Its IUPAC name is [(E)-2-amino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(E)-2-amino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium
PubChem CID6083234
Molecular FormulaC21H18N2PS+
Molecular Weight361.43 g/mol
Exact Mass361.09
IUPAC Name[(E)-2-amino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium
SMILESN#C/C(=C(/N)S)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17N2PS/c22-16-20(21(23)25)24(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,23H2/p+1/b21-20+
InChIKeyMWQWPEKZLYNPJU-QZQOTICOSA-O
XLogP3.56
TPSA49.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-amino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium?
The IUPAC name of [(E)-2-amino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium (CID 6083234) is [(E)-2-amino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium.
What is the SMILES notation for [(E)-2-amino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium?
The canonical SMILES for [(E)-2-amino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium is N#C/C(=C(/N)S)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-2-amino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium?
The InChIKey is MWQWPEKZLYNPJU-QZQOTICOSA-O. The full InChI is InChI=1S/C21H17N2PS/c22-16-20(21(23)25)24(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,23H2/p+1/b21-20+.
What are the key properties of [(E)-2-amino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium?
[(E)-2-amino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium has a molecular weight of 361.43 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-amino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium is sourced from PubChem (CID 6083234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).