2-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene

C7H14OS2 — CID 12592972

IUPAC2-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene
SMILESC=C(C)CC(SC)S(C)=O
InChIInChI=1S/C7H14OS2/c1-6(2)5-7(9-3)10(4)8/h7H,1,5H2,2-4H3
InChIKeyWXRBVLHFSBQYMG-UHFFFAOYSA-N
MW178.32 g/mol
LogP2.02
Rot. Bonds4

About 2-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene

2-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene (PubChem CID 12592972) has the molecular formula C7H14OS2 and a molecular weight of 178.32 g/mol. Its IUPAC name is 2-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene.

Molecular Properties

Compound Name2-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene
PubChem CID12592972
Molecular FormulaC7H14OS2
Molecular Weight178.32 g/mol
Exact Mass178.05
IUPAC Name2-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene
SMILESC=C(C)CC(SC)S(C)=O
InChIInChI=1S/C7H14OS2/c1-6(2)5-7(9-3)10(4)8/h7H,1,5H2,2-4H3
InChIKeyWXRBVLHFSBQYMG-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
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 2-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene?
The IUPAC name of 2-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene (CID 12592972) is 2-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene.
What is the SMILES notation for 2-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene?
The canonical SMILES for 2-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene is C=C(C)CC(SC)S(C)=O.
What is the InChIKey of 2-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene?
The InChIKey is WXRBVLHFSBQYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS2/c1-6(2)5-7(9-3)10(4)8/h7H,1,5H2,2-4H3.
What are the key properties of 2-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene?
2-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene has a molecular weight of 178.32 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene is sourced from PubChem (CID 12592972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).