1-methylsulfonylsulfanylprop-1-ene

C4H8O2S2 — CID 529381

IUPAC1-methylsulfonylsulfanylprop-1-ene
SMILESCC=CSS(C)(=O)=O
InChIInChI=1S/C4H8O2S2/c1-3-4-7-8(2,5)6/h3-4H,1-2H3
InChIKeyPGMBAYKBYBXNNR-UHFFFAOYSA-N
MW152.24 g/mol
LogP1.21
Rot. Bonds2

About 1-methylsulfonylsulfanylprop-1-ene

1-methylsulfonylsulfanylprop-1-ene (PubChem CID 529381) has the molecular formula C4H8O2S2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 1-methylsulfonylsulfanylprop-1-ene.

Molecular Properties

Compound Name1-methylsulfonylsulfanylprop-1-ene
PubChem CID529381
Molecular FormulaC4H8O2S2
Molecular Weight152.24 g/mol
Exact Mass152.00
IUPAC Name1-methylsulfonylsulfanylprop-1-ene
SMILESCC=CSS(C)(=O)=O
InChIInChI=1S/C4H8O2S2/c1-3-4-7-8(2,5)6/h3-4H,1-2H3
InChIKeyPGMBAYKBYBXNNR-UHFFFAOYSA-N
XLogP1.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methylsulfonylsulfanylprop-1-ene?
The IUPAC name of 1-methylsulfonylsulfanylprop-1-ene (CID 529381) is 1-methylsulfonylsulfanylprop-1-ene.
What is the SMILES notation for 1-methylsulfonylsulfanylprop-1-ene?
The canonical SMILES for 1-methylsulfonylsulfanylprop-1-ene is CC=CSS(C)(=O)=O.
What is the InChIKey of 1-methylsulfonylsulfanylprop-1-ene?
The InChIKey is PGMBAYKBYBXNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2S2/c1-3-4-7-8(2,5)6/h3-4H,1-2H3.
What are the key properties of 1-methylsulfonylsulfanylprop-1-ene?
1-methylsulfonylsulfanylprop-1-ene has a molecular weight of 152.24 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylsulfanylprop-1-ene is sourced from PubChem (CID 529381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).