3-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene

C7H14OS2 — CID 12592971

IUPAC3-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene
SMILESC=CC(C)C(SC)S(C)=O
InChIInChI=1S/C7H14OS2/c1-5-6(2)7(9-3)10(4)8/h5-7H,1H2,2-4H3
InChIKeyZCJMETYFSUTCCO-UHFFFAOYSA-N
MW178.32 g/mol
LogP1.88
Rot. Bonds4

About 3-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene

3-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene (PubChem CID 12592971) has the molecular formula C7H14OS2 and a molecular weight of 178.32 g/mol. Its IUPAC name is 3-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene.

Molecular Properties

Compound Name3-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene
PubChem CID12592971
Molecular FormulaC7H14OS2
Molecular Weight178.32 g/mol
Exact Mass178.05
IUPAC Name3-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene
SMILESC=CC(C)C(SC)S(C)=O
InChIInChI=1S/C7H14OS2/c1-5-6(2)7(9-3)10(4)8/h5-7H,1H2,2-4H3
InChIKeyZCJMETYFSUTCCO-UHFFFAOYSA-N
XLogP1.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 51.88
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-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene?
The IUPAC name of 3-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene (CID 12592971) is 3-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene.
What is the SMILES notation for 3-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene?
The canonical SMILES for 3-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene is C=CC(C)C(SC)S(C)=O.
What is the InChIKey of 3-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene?
The InChIKey is ZCJMETYFSUTCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS2/c1-5-6(2)7(9-3)10(4)8/h5-7H,1H2,2-4H3.
What are the key properties of 3-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene?
3-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene has a molecular weight of 178.32 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene is sourced from PubChem (CID 12592971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).