1,1,2,2-tetradeuterio-2-methylsulfonylsulfanylethanol

C3H8O3S2 — CID 45039447

IUPAC1,1,2,2-tetradeuterio-2-methylsulfonylsulfanylethanol
SMILES[2H]C([2H])(O)C([2H])([2H])SS(C)(=O)=O
InChIInChI=1S/C3H8O3S2/c1-8(5,6)7-3-2-4/h4H,2-3H2,1H3/i2D2,3D2
InChIKeyAGPKHLPHPSLRED-RRVWJQJTSA-N
MW160.25 g/mol
LogP-0.33
Rot. Bonds3

About 1,1,2,2-tetradeuterio-2-methylsulfonylsulfanylethanol

1,1,2,2-tetradeuterio-2-methylsulfonylsulfanylethanol (PubChem CID 45039447) has the molecular formula C3H8O3S2 and a molecular weight of 160.25 g/mol. Its IUPAC name is 1,1,2,2-tetradeuterio-2-methylsulfonylsulfanylethanol.

Molecular Properties

Compound Name1,1,2,2-tetradeuterio-2-methylsulfonylsulfanylethanol
PubChem CID45039447
Molecular FormulaC3H8O3S2
Molecular Weight160.25 g/mol
Exact Mass160.02
IUPAC Name1,1,2,2-tetradeuterio-2-methylsulfonylsulfanylethanol
SMILES[2H]C([2H])(O)C([2H])([2H])SS(C)(=O)=O
InChIInChI=1S/C3H8O3S2/c1-8(5,6)7-3-2-4/h4H,2-3H2,1H3/i2D2,3D2
InChIKeyAGPKHLPHPSLRED-RRVWJQJTSA-N
XLogP-0.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.25
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetradeuterio-2-methylsulfonylsulfanylethanol?
The IUPAC name of 1,1,2,2-tetradeuterio-2-methylsulfonylsulfanylethanol (CID 45039447) is 1,1,2,2-tetradeuterio-2-methylsulfonylsulfanylethanol.
What is the SMILES notation for 1,1,2,2-tetradeuterio-2-methylsulfonylsulfanylethanol?
The canonical SMILES for 1,1,2,2-tetradeuterio-2-methylsulfonylsulfanylethanol is [2H]C([2H])(O)C([2H])([2H])SS(C)(=O)=O.
What is the InChIKey of 1,1,2,2-tetradeuterio-2-methylsulfonylsulfanylethanol?
The InChIKey is AGPKHLPHPSLRED-RRVWJQJTSA-N. The full InChI is InChI=1S/C3H8O3S2/c1-8(5,6)7-3-2-4/h4H,2-3H2,1H3/i2D2,3D2.
What are the key properties of 1,1,2,2-tetradeuterio-2-methylsulfonylsulfanylethanol?
1,1,2,2-tetradeuterio-2-methylsulfonylsulfanylethanol has a molecular weight of 160.25 g/mol, XLogP of -0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetradeuterio-2-methylsulfonylsulfanylethanol is sourced from PubChem (CID 45039447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).