(5,5-dimethyl-1,3-dithian-2-yl)-dimethyl-phenylphosphanium

C14H22PS2+ — CID 10433061

IUPAC(5,5-dimethyl-1,3-dithian-2-yl)-dimethyl-phenylphosphanium
SMILESCC1(C)CSC([P+](C)(C)c2ccccc2)SC1
InChIInChI=1S/C14H22PS2/c1-14(2)10-16-13(17-11-14)15(3,4)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3/q+1
InChIKeyLMBGLGIGBXRDIG-UHFFFAOYSA-N
MW285.44 g/mol
LogP4.38
Rot. Bonds2

About (5,5-dimethyl-1,3-dithian-2-yl)-dimethyl-phenylphosphanium

(5,5-dimethyl-1,3-dithian-2-yl)-dimethyl-phenylphosphanium (PubChem CID 10433061) has the molecular formula C14H22PS2+ and a molecular weight of 285.44 g/mol. Its IUPAC name is (5,5-dimethyl-1,3-dithian-2-yl)-dimethyl-phenylphosphanium.

Molecular Properties

Compound Name(5,5-dimethyl-1,3-dithian-2-yl)-dimethyl-phenylphosphanium
PubChem CID10433061
Molecular FormulaC14H22PS2+
Molecular Weight285.44 g/mol
Exact Mass285.09
IUPAC Name(5,5-dimethyl-1,3-dithian-2-yl)-dimethyl-phenylphosphanium
SMILESCC1(C)CSC([P+](C)(C)c2ccccc2)SC1
InChIInChI=1S/C14H22PS2/c1-14(2)10-16-13(17-11-14)15(3,4)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3/q+1
InChIKeyLMBGLGIGBXRDIG-UHFFFAOYSA-N
XLogP4.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-1,3-dithian-2-yl)-dimethyl-phenylphosphanium?
The IUPAC name of (5,5-dimethyl-1,3-dithian-2-yl)-dimethyl-phenylphosphanium (CID 10433061) is (5,5-dimethyl-1,3-dithian-2-yl)-dimethyl-phenylphosphanium.
What is the SMILES notation for (5,5-dimethyl-1,3-dithian-2-yl)-dimethyl-phenylphosphanium?
The canonical SMILES for (5,5-dimethyl-1,3-dithian-2-yl)-dimethyl-phenylphosphanium is CC1(C)CSC([P+](C)(C)c2ccccc2)SC1.
What is the InChIKey of (5,5-dimethyl-1,3-dithian-2-yl)-dimethyl-phenylphosphanium?
The InChIKey is LMBGLGIGBXRDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22PS2/c1-14(2)10-16-13(17-11-14)15(3,4)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3/q+1.
What are the key properties of (5,5-dimethyl-1,3-dithian-2-yl)-dimethyl-phenylphosphanium?
(5,5-dimethyl-1,3-dithian-2-yl)-dimethyl-phenylphosphanium has a molecular weight of 285.44 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-1,3-dithian-2-yl)-dimethyl-phenylphosphanium is sourced from PubChem (CID 10433061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).