[1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium

C29H27NOPS2+ — CID 3090277

IUPAC[1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium
SMILESCSC(SC)=C(NC(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26NOPS2/c1-33-29(34-2)28(30-27(31)23-15-7-3-8-16-23)32(24-17-9-4-10-18-24,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22H,1-2H3/p+1
InChIKeyDNDNMLOYAQSXRY-UHFFFAOYSA-O
MW500.65 g/mol
LogP6.26
Rot. Bonds8

About [1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium

[1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium (PubChem CID 3090277) has the molecular formula C29H27NOPS2+ and a molecular weight of 500.65 g/mol. Its IUPAC name is [1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium.

Molecular Properties

Compound Name[1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium
PubChem CID3090277
Molecular FormulaC29H27NOPS2+
Molecular Weight500.65 g/mol
Exact Mass500.13
IUPAC Name[1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium
SMILESCSC(SC)=C(NC(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26NOPS2/c1-33-29(34-2)28(30-27(31)23-15-7-3-8-16-23)32(24-17-9-4-10-18-24,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22H,1-2H3/p+1
InChIKeyDNDNMLOYAQSXRY-UHFFFAOYSA-O
XLogP6.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.65
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-benzamido-2,2-dichloroethenyl)-triphenylphosphanium;perchloric acid
CID 126959055
[(Z)-2-benzamido-1-cyano-2-methylsulfanylethenyl]-triphenylphosphanium
CID 6199623
[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium chloride
CID 11964917
[(E)-1-benzamido-2-chloro-2-(4-chlorophenyl)ethenyl]-triphenylphosphanium
CID 54733099
[(Z)-1-benzamido-2-sulfanylethenyl]-triphenylphosphanium
CID 6912453
[(Z)-1-benzamido-2-chloro-2-ethylsulfanylethenyl]-triphenylphosphanium;perchloric acid
CID 126957753
[(E)-1-benzamido-2-chloro-2-(4-fluorophenyl)ethenyl]-triphenylphosphanium
CID 11964770
[1-[(4-methylbenzoyl)amino]-1-methylsulfanyl-3-oxo-3-phenylprop-1-en-2-yl]-triphenylphosphanium iodide
CID 42917227
(1-benzamido-3-methoxy-3-oxo-1-sulfanylprop-1-en-2-yl)-triphenylphosphanium
CID 4599843
[(Z)-1-benzamido-2-chloro-2-(4-fluorophenyl)ethenyl]-triphenylphosphanium perchlorate
CID 90489741
[(E)-1-benzamido-2-chloro-2-(4-chlorophenyl)ethenyl]-triphenylphosphanium;perchloric acid
CID 126958406
[1-benzamido-2-chloro-2-(4-fluorophenyl)ethenyl]-triphenylphosphanium perchlorate
CID 45048396

Frequently Asked Questions

What is the IUPAC name of [1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium?
The IUPAC name of [1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium (CID 3090277) is [1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium.
What is the SMILES notation for [1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium?
The canonical SMILES for [1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium is CSC(SC)=C(NC(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium?
The InChIKey is DNDNMLOYAQSXRY-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H26NOPS2/c1-33-29(34-2)28(30-27(31)23-15-7-3-8-16-23)32(24-17-9-4-10-18-24,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22H,1-2H3/p+1.
What are the key properties of [1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium?
[1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium has a molecular weight of 500.65 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium is sourced from PubChem (CID 3090277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).