3,3-dimethyldithiaphosphiran-3-ium

C2H6PS2+ — CID 102018644

IUPAC3,3-dimethyldithiaphosphiran-3-ium
SMILESC[P+]1(C)SS1
InChIInChI=1S/C2H6PS2/c1-3(2)4-5-3/h1-2H3/q+1
InChIKeyVMWWEZXUMPOAND-UHFFFAOYSA-N
MW125.18 g/mol
LogP2.49
Rot. Bonds

About 3,3-dimethyldithiaphosphiran-3-ium

3,3-dimethyldithiaphosphiran-3-ium (PubChem CID 102018644) has the molecular formula C2H6PS2+ and a molecular weight of 125.18 g/mol. Its IUPAC name is 3,3-dimethyldithiaphosphiran-3-ium.

Molecular Properties

Compound Name3,3-dimethyldithiaphosphiran-3-ium
PubChem CID102018644
Molecular FormulaC2H6PS2+
Molecular Weight125.18 g/mol
Exact Mass124.96
IUPAC Name3,3-dimethyldithiaphosphiran-3-ium
SMILESC[P+]1(C)SS1
InChIInChI=1S/C2H6PS2/c1-3(2)4-5-3/h1-2H3/q+1
InChIKeyVMWWEZXUMPOAND-UHFFFAOYSA-N
XLogP2.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.18
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyldithiaphosphiran-3-ium?
The IUPAC name of 3,3-dimethyldithiaphosphiran-3-ium (CID 102018644) is 3,3-dimethyldithiaphosphiran-3-ium.
What is the SMILES notation for 3,3-dimethyldithiaphosphiran-3-ium?
The canonical SMILES for 3,3-dimethyldithiaphosphiran-3-ium is C[P+]1(C)SS1.
What is the InChIKey of 3,3-dimethyldithiaphosphiran-3-ium?
The InChIKey is VMWWEZXUMPOAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6PS2/c1-3(2)4-5-3/h1-2H3/q+1.
What are the key properties of 3,3-dimethyldithiaphosphiran-3-ium?
3,3-dimethyldithiaphosphiran-3-ium has a molecular weight of 125.18 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyldithiaphosphiran-3-ium is sourced from PubChem (CID 102018644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).