(E)-1-methylsulfonylsulfanylbut-2-ene

C5H10O2S2 — CID 21450354

IUPAC(E)-1-methylsulfonylsulfanylbut-2-ene
SMILESC/C=C/CSS(C)(=O)=O
InChIInChI=1S/C5H10O2S2/c1-3-4-5-8-9(2,6)7/h3-4H,5H2,1-2H3/b4-3+
InChIKeyGUGVDENWWJDDAM-ONEGZZNKSA-N
MW166.27 g/mol
LogP1.26
Rot. Bonds3

About (E)-1-methylsulfonylsulfanylbut-2-ene

(E)-1-methylsulfonylsulfanylbut-2-ene (PubChem CID 21450354) has the molecular formula C5H10O2S2 and a molecular weight of 166.27 g/mol. Its IUPAC name is (E)-1-methylsulfonylsulfanylbut-2-ene.

Molecular Properties

Compound Name(E)-1-methylsulfonylsulfanylbut-2-ene
PubChem CID21450354
Molecular FormulaC5H10O2S2
Molecular Weight166.27 g/mol
Exact Mass166.01
IUPAC Name(E)-1-methylsulfonylsulfanylbut-2-ene
SMILESC/C=C/CSS(C)(=O)=O
InChIInChI=1S/C5H10O2S2/c1-3-4-5-8-9(2,6)7/h3-4H,5H2,1-2H3/b4-3+
InChIKeyGUGVDENWWJDDAM-ONEGZZNKSA-N
XLogP1.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-methylsulfonylsulfanylbut-2-ene?
The IUPAC name of (E)-1-methylsulfonylsulfanylbut-2-ene (CID 21450354) is (E)-1-methylsulfonylsulfanylbut-2-ene.
What is the SMILES notation for (E)-1-methylsulfonylsulfanylbut-2-ene?
The canonical SMILES for (E)-1-methylsulfonylsulfanylbut-2-ene is C/C=C/CSS(C)(=O)=O.
What is the InChIKey of (E)-1-methylsulfonylsulfanylbut-2-ene?
The InChIKey is GUGVDENWWJDDAM-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H10O2S2/c1-3-4-5-8-9(2,6)7/h3-4H,5H2,1-2H3/b4-3+.
What are the key properties of (E)-1-methylsulfonylsulfanylbut-2-ene?
(E)-1-methylsulfonylsulfanylbut-2-ene has a molecular weight of 166.27 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-methylsulfonylsulfanylbut-2-ene is sourced from PubChem (CID 21450354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).