[(E)-1-acetamido-2-(4-chlorophenyl)sulfanyl-2-sulfanylethenyl]-triphenylphosphanium

C28H24ClNOPS2+ — CID 2830295

IUPAC[(E)-1-acetamido-2-(4-chlorophenyl)sulfanyl-2-sulfanylethenyl]-triphenylphosphanium
SMILESCC(=O)N/C(=C(/S)Sc1ccc(Cl)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23ClNOPS2/c1-21(31)30-27(28(33)34-26-19-17-22(29)18-20-26)32(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20H,1H3,(H-,30,31,33)/p+1/b28-27+
InChIKeyUUIZBKDBTGTOSI-BYYHNAKLSA-O
MW521.07 g/mol
LogP6.62
Rot. Bonds7

About [(E)-1-acetamido-2-(4-chlorophenyl)sulfanyl-2-sulfanylethenyl]-triphenylphosphanium

[(E)-1-acetamido-2-(4-chlorophenyl)sulfanyl-2-sulfanylethenyl]-triphenylphosphanium (PubChem CID 2830295) has the molecular formula C28H24ClNOPS2+ and a molecular weight of 521.07 g/mol. Its IUPAC name is [(E)-1-acetamido-2-(4-chlorophenyl)sulfanyl-2-sulfanylethenyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(E)-1-acetamido-2-(4-chlorophenyl)sulfanyl-2-sulfanylethenyl]-triphenylphosphanium
PubChem CID2830295
Molecular FormulaC28H24ClNOPS2+
Molecular Weight521.07 g/mol
Exact Mass520.07
IUPAC Name[(E)-1-acetamido-2-(4-chlorophenyl)sulfanyl-2-sulfanylethenyl]-triphenylphosphanium
SMILESCC(=O)N/C(=C(/S)Sc1ccc(Cl)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23ClNOPS2/c1-21(31)30-27(28(33)34-26-19-17-22(29)18-20-26)32(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20H,1H3,(H-,30,31,33)/p+1/b28-27+
InChIKeyUUIZBKDBTGTOSI-BYYHNAKLSA-O
XLogP6.62
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.07
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-1-acetamido-2-chloro-2-(4-chlorophenyl)sulfanylethenyl]-triphenylphosphanium;hydrochloride
CID 126957815
(1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium iodide
CID 45049454
[(Z)-2-chloro-1-[(4-chlorobenzoyl)amino]-2-(4-methylphenyl)sulfanylethenyl]-triphenylphosphanium chloride
CID 44657111
[(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-formamidoethenyl]-triphenylphosphanium
CID 45046560
[(E)-1-benzamido-2-chloro-2-(4-chlorophenyl)ethenyl]-triphenylphosphanium
CID 54733099
[(E)-1-benzamido-2-chloro-2-(4-chlorophenyl)ethenyl]-triphenylphosphanium;perchloric acid
CID 126958406
(Z)-2-[(4-chlorobenzoyl)amino]-2-triphenylphosphaniumylethenethiolate
CID 135443043
[1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium
CID 3090277
[2,2-dichloro-1-(methoxycarbonylamino)ethenyl]-triphenylphosphanium;hydrochloride
CID 126959400
methyl 2-benzamido-3,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate
CID 15562206
[(Z)-2-chloro-1-(methoxycarbonylamino)ethenyl]-triphenylphosphanium perchlorate
CID 45046059
N-acetyl-4-chlorobenzamide
CID 11735747

Frequently Asked Questions

What is the IUPAC name of [(E)-1-acetamido-2-(4-chlorophenyl)sulfanyl-2-sulfanylethenyl]-triphenylphosphanium?
The IUPAC name of [(E)-1-acetamido-2-(4-chlorophenyl)sulfanyl-2-sulfanylethenyl]-triphenylphosphanium (CID 2830295) is [(E)-1-acetamido-2-(4-chlorophenyl)sulfanyl-2-sulfanylethenyl]-triphenylphosphanium.
What is the SMILES notation for [(E)-1-acetamido-2-(4-chlorophenyl)sulfanyl-2-sulfanylethenyl]-triphenylphosphanium?
The canonical SMILES for [(E)-1-acetamido-2-(4-chlorophenyl)sulfanyl-2-sulfanylethenyl]-triphenylphosphanium is CC(=O)N/C(=C(/S)Sc1ccc(Cl)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-1-acetamido-2-(4-chlorophenyl)sulfanyl-2-sulfanylethenyl]-triphenylphosphanium?
The InChIKey is UUIZBKDBTGTOSI-BYYHNAKLSA-O. The full InChI is InChI=1S/C28H23ClNOPS2/c1-21(31)30-27(28(33)34-26-19-17-22(29)18-20-26)32(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20H,1H3,(H-,30,31,33)/p+1/b28-27+.
What are the key properties of [(E)-1-acetamido-2-(4-chlorophenyl)sulfanyl-2-sulfanylethenyl]-triphenylphosphanium?
[(E)-1-acetamido-2-(4-chlorophenyl)sulfanyl-2-sulfanylethenyl]-triphenylphosphanium has a molecular weight of 521.07 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-acetamido-2-(4-chlorophenyl)sulfanyl-2-sulfanylethenyl]-triphenylphosphanium is sourced from PubChem (CID 2830295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).