bis(methylsulfanyl)methyl-triphenylphosphanium

C21H22PS2+ — CID 3580662

IUPACbis(methylsulfanyl)methyl-triphenylphosphanium
SMILESCSC(SC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22PS2/c1-23-21(24-2)22(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17,21H,1-2H3/q+1
InChIKeyXSGUHGWHGNHMII-UHFFFAOYSA-N
MW369.52 g/mol
LogP4.99
Rot. Bonds6

About bis(methylsulfanyl)methyl-triphenylphosphanium

bis(methylsulfanyl)methyl-triphenylphosphanium (PubChem CID 3580662) has the molecular formula C21H22PS2+ and a molecular weight of 369.52 g/mol. Its IUPAC name is bis(methylsulfanyl)methyl-triphenylphosphanium.

Molecular Properties

Compound Namebis(methylsulfanyl)methyl-triphenylphosphanium
PubChem CID3580662
Molecular FormulaC21H22PS2+
Molecular Weight369.52 g/mol
Exact Mass369.09
IUPAC Namebis(methylsulfanyl)methyl-triphenylphosphanium
SMILESCSC(SC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22PS2/c1-23-21(24-2)22(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17,21H,1-2H3/q+1
InChIKeyXSGUHGWHGNHMII-UHFFFAOYSA-N
XLogP4.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.52
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

triphenyl(propan-2-yl)phosphanium hydroxide
CID 18356098
dimethylamino-methylsulfanyl-diphenylphosphanium
CID 23418186
1-hydroxyethyl(triphenyl)phosphanium chloride
CID 22164733
1-bromopropyl(triphenyl)phosphanium
CID 22011137
[(2S)-butan-2-yl]-triphenylphosphanium
CID 98044399
[[chloro(phenyl)phosphanyl]-triphenylphosphaniumylmethyl]-triphenylphosphanium
CID 122366708
pent-3-en-2-yl(triphenyl)phosphanium
CID 73166732
[(4-methylphenyl)-triphenylphosphaniumylmethyl]-triphenylphosphanium
CID 18785079
[(Z)-pent-3-en-2-yl]-triphenylphosphanium
CID 13156142
[(2R,4R)-4-diphenylphosphanylpentan-2-yl]-triphenylphosphanium
CID 11016754
[amino(phenyl)methyl]-triphenylphosphanium
CID 174402804
pentan-2-yl(triphenyl)phosphanium iodide
CID 161138332

Frequently Asked Questions

What is the IUPAC name of bis(methylsulfanyl)methyl-triphenylphosphanium?
The IUPAC name of bis(methylsulfanyl)methyl-triphenylphosphanium (CID 3580662) is bis(methylsulfanyl)methyl-triphenylphosphanium.
What is the SMILES notation for bis(methylsulfanyl)methyl-triphenylphosphanium?
The canonical SMILES for bis(methylsulfanyl)methyl-triphenylphosphanium is CSC(SC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(methylsulfanyl)methyl-triphenylphosphanium?
The InChIKey is XSGUHGWHGNHMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22PS2/c1-23-21(24-2)22(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17,21H,1-2H3/q+1.
What are the key properties of bis(methylsulfanyl)methyl-triphenylphosphanium?
bis(methylsulfanyl)methyl-triphenylphosphanium has a molecular weight of 369.52 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methylsulfanyl)methyl-triphenylphosphanium is sourced from PubChem (CID 3580662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).