5,5-dimethyl-2,2-bis(sulfanyl)-1,3,2-dioxaphosphinan-2-ium;tetraphenylphosphanium

C29H32O2P2S2+2 — CID 173120786

IUPAC5,5-dimethyl-2,2-bis(sulfanyl)-1,3,2-dioxaphosphinan-2-ium;tetraphenylphosphanium
SMILESCC1(C)CO[P+](S)(S)OC1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20P.C5H12O2PS2/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-5(2)3-6-8(9,10)7-4-5/h1-20H;9-10H,3-4H2,1-2H3/q2*+1
InChIKeyIFGXTHQMQFCKBR-UHFFFAOYSA-N
MW538.66 g/mol
LogP6.90
Rot. Bonds4

About 5,5-dimethyl-2,2-bis(sulfanyl)-1,3,2-dioxaphosphinan-2-ium;tetraphenylphosphanium

5,5-dimethyl-2,2-bis(sulfanyl)-1,3,2-dioxaphosphinan-2-ium;tetraphenylphosphanium (PubChem CID 173120786) has the molecular formula C29H32O2P2S2+2 and a molecular weight of 538.66 g/mol. Its IUPAC name is 5,5-dimethyl-2,2-bis(sulfanyl)-1,3,2-dioxaphosphinan-2-ium;tetraphenylphosphanium.

Molecular Properties

Compound Name5,5-dimethyl-2,2-bis(sulfanyl)-1,3,2-dioxaphosphinan-2-ium;tetraphenylphosphanium
PubChem CID173120786
Molecular FormulaC29H32O2P2S2+2
Molecular Weight538.66 g/mol
Exact Mass538.13
IUPAC Name5,5-dimethyl-2,2-bis(sulfanyl)-1,3,2-dioxaphosphinan-2-ium;tetraphenylphosphanium
SMILESCC1(C)CO[P+](S)(S)OC1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20P.C5H12O2PS2/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-5(2)3-6-8(9,10)7-4-5/h1-20H;9-10H,3-4H2,1-2H3/q2*+1
InChIKeyIFGXTHQMQFCKBR-UHFFFAOYSA-N
XLogP6.90
TPSA18.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-2,2-bis(sulfanyl)-1,3,2-dioxaphosphinan-2-ium;tetraphenylphosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzhydryl-5,5-dimethyl-1,3,2-dioxaborinane
CID 134949720
palladium;tetraphenylphosphanium
CID 76575044
tetradecakis(oxygen(2-));rhenium;tetrakis(tetraphenylphosphanium)
CID 139134309
tetraphenylphosphanium;trifluorophosphane
CID 175419552
dichlororuthenium;tris(tetraphenylphosphanium)
CID 173166250
CID 174725022
CID 174725022
(4-acetylphenyl)-triphenylphosphanium
CID 12663643
(5,5-dimethyl-1,3-dithian-2-yl)-dimethyl-phenylphosphanium
CID 10433061
[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-triphenylphosphanium
CID 58231993
triphenyl-(4-propan-2-ylphenyl)phosphanium chloride
CID 157172125
5,5-dimethyl-2-[(E)-2-phenylethenyl]-1,3-dioxane
CID 6043851
tetraphenylphosphanium isocyanate
CID 23311576

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2,2-bis(sulfanyl)-1,3,2-dioxaphosphinan-2-ium;tetraphenylphosphanium?
The IUPAC name of 5,5-dimethyl-2,2-bis(sulfanyl)-1,3,2-dioxaphosphinan-2-ium;tetraphenylphosphanium (CID 173120786) is 5,5-dimethyl-2,2-bis(sulfanyl)-1,3,2-dioxaphosphinan-2-ium;tetraphenylphosphanium.
What is the SMILES notation for 5,5-dimethyl-2,2-bis(sulfanyl)-1,3,2-dioxaphosphinan-2-ium;tetraphenylphosphanium?
The canonical SMILES for 5,5-dimethyl-2,2-bis(sulfanyl)-1,3,2-dioxaphosphinan-2-ium;tetraphenylphosphanium is CC1(C)CO[P+](S)(S)OC1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 5,5-dimethyl-2,2-bis(sulfanyl)-1,3,2-dioxaphosphinan-2-ium;tetraphenylphosphanium?
The InChIKey is IFGXTHQMQFCKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20P.C5H12O2PS2/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-5(2)3-6-8(9,10)7-4-5/h1-20H;9-10H,3-4H2,1-2H3/q2*+1.
What are the key properties of 5,5-dimethyl-2,2-bis(sulfanyl)-1,3,2-dioxaphosphinan-2-ium;tetraphenylphosphanium?
5,5-dimethyl-2,2-bis(sulfanyl)-1,3,2-dioxaphosphinan-2-ium;tetraphenylphosphanium has a molecular weight of 538.66 g/mol, XLogP of 6.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2,2-bis(sulfanyl)-1,3,2-dioxaphosphinan-2-ium;tetraphenylphosphanium is sourced from PubChem (CID 173120786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).