3-(trideuteriomethylsulfonyl)prop-1-ene

C4H8O2S — CID 172676503

IUPAC3-(trideuteriomethylsulfonyl)prop-1-ene
SMILES[2H]C([2H])([2H])S(=O)(=O)CC=C
InChIInChI=1S/C4H8O2S/c1-3-4-7(2,5)6/h3H,1,4H2,2H3/i2D3
InChIKeyWOPDMJYIAAXDMN-BMSJAHLVSA-N
MW123.19 g/mol
LogP0.22
Rot. Bonds3

About 3-(trideuteriomethylsulfonyl)prop-1-ene

3-(trideuteriomethylsulfonyl)prop-1-ene (PubChem CID 172676503) has the molecular formula C4H8O2S and a molecular weight of 123.19 g/mol. Its IUPAC name is 3-(trideuteriomethylsulfonyl)prop-1-ene.

Molecular Properties

Compound Name3-(trideuteriomethylsulfonyl)prop-1-ene
PubChem CID172676503
Molecular FormulaC4H8O2S
Molecular Weight123.19 g/mol
Exact Mass123.04
IUPAC Name3-(trideuteriomethylsulfonyl)prop-1-ene
SMILES[2H]C([2H])([2H])S(=O)(=O)CC=C
InChIInChI=1S/C4H8O2S/c1-3-4-7(2,5)6/h3H,1,4H2,2H3/i2D3
InChIKeyWOPDMJYIAAXDMN-BMSJAHLVSA-N
XLogP0.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.19
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(trideuteriomethylsulfonyl)prop-1-ene?
The IUPAC name of 3-(trideuteriomethylsulfonyl)prop-1-ene (CID 172676503) is 3-(trideuteriomethylsulfonyl)prop-1-ene.
What is the SMILES notation for 3-(trideuteriomethylsulfonyl)prop-1-ene?
The canonical SMILES for 3-(trideuteriomethylsulfonyl)prop-1-ene is [2H]C([2H])([2H])S(=O)(=O)CC=C.
What is the InChIKey of 3-(trideuteriomethylsulfonyl)prop-1-ene?
The InChIKey is WOPDMJYIAAXDMN-BMSJAHLVSA-N. The full InChI is InChI=1S/C4H8O2S/c1-3-4-7(2,5)6/h3H,1,4H2,2H3/i2D3.
What are the key properties of 3-(trideuteriomethylsulfonyl)prop-1-ene?
3-(trideuteriomethylsulfonyl)prop-1-ene has a molecular weight of 123.19 g/mol, XLogP of 0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trideuteriomethylsulfonyl)prop-1-ene is sourced from PubChem (CID 172676503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).