4-methyl-1,3,2-dithiaphosphinan-2-ium 2-oxide

C4H8OPS2+ — CID 23418648

IUPAC4-methyl-1,3,2-dithiaphosphinan-2-ium 2-oxide
SMILESCC1CCS[P+](=O)S1
InChIInChI=1S/C4H8OPS2/c1-4-2-3-7-6(5)8-4/h4H,2-3H2,1H3/q+1
InChIKeyGXABSODOGIKULR-UHFFFAOYSA-N
MW167.21 g/mol
LogP2.90
Rot. Bonds

About 4-methyl-1,3,2-dithiaphosphinan-2-ium 2-oxide

4-methyl-1,3,2-dithiaphosphinan-2-ium 2-oxide (PubChem CID 23418648) has the molecular formula C4H8OPS2+ and a molecular weight of 167.21 g/mol. Its IUPAC name is 4-methyl-1,3,2-dithiaphosphinan-2-ium 2-oxide.

Molecular Properties

Compound Name4-methyl-1,3,2-dithiaphosphinan-2-ium 2-oxide
PubChem CID23418648
Molecular FormulaC4H8OPS2+
Molecular Weight167.21 g/mol
Exact Mass166.97
IUPAC Name4-methyl-1,3,2-dithiaphosphinan-2-ium 2-oxide
SMILESCC1CCS[P+](=O)S1
InChIInChI=1S/C4H8OPS2/c1-4-2-3-7-6(5)8-4/h4H,2-3H2,1H3/q+1
InChIKeyGXABSODOGIKULR-UHFFFAOYSA-N
XLogP2.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,3,2-dithiaphosphinan-2-ium 2-oxide?
The IUPAC name of 4-methyl-1,3,2-dithiaphosphinan-2-ium 2-oxide (CID 23418648) is 4-methyl-1,3,2-dithiaphosphinan-2-ium 2-oxide.
What is the SMILES notation for 4-methyl-1,3,2-dithiaphosphinan-2-ium 2-oxide?
The canonical SMILES for 4-methyl-1,3,2-dithiaphosphinan-2-ium 2-oxide is CC1CCS[P+](=O)S1.
What is the InChIKey of 4-methyl-1,3,2-dithiaphosphinan-2-ium 2-oxide?
The InChIKey is GXABSODOGIKULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OPS2/c1-4-2-3-7-6(5)8-4/h4H,2-3H2,1H3/q+1.
What are the key properties of 4-methyl-1,3,2-dithiaphosphinan-2-ium 2-oxide?
4-methyl-1,3,2-dithiaphosphinan-2-ium 2-oxide has a molecular weight of 167.21 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,3,2-dithiaphosphinan-2-ium 2-oxide is sourced from PubChem (CID 23418648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).