(E)-1-methoxy-4-methylsulfanylbut-2-ene

C6H12OS — CID 5367859

IUPAC(E)-1-methoxy-4-methylsulfanylbut-2-ene
SMILESCOC/C=C/CSC
InChIInChI=1S/C6H12OS/c1-7-5-3-4-6-8-2/h3-4H,5-6H2,1-2H3/b4-3+
InChIKeyTXCIHIIDNFQMNJ-ONEGZZNKSA-N
MW132.23 g/mol
LogP1.55
Rot. Bonds4

About (E)-1-methoxy-4-methylsulfanylbut-2-ene

(E)-1-methoxy-4-methylsulfanylbut-2-ene (PubChem CID 5367859) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is (E)-1-methoxy-4-methylsulfanylbut-2-ene.

Molecular Properties

Compound Name(E)-1-methoxy-4-methylsulfanylbut-2-ene
PubChem CID5367859
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name(E)-1-methoxy-4-methylsulfanylbut-2-ene
SMILESCOC/C=C/CSC
InChIInChI=1S/C6H12OS/c1-7-5-3-4-6-8-2/h3-4H,5-6H2,1-2H3/b4-3+
InChIKeyTXCIHIIDNFQMNJ-ONEGZZNKSA-N
XLogP1.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.55
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 (E)-1-methoxy-4-methylsulfanylbut-2-ene?
The IUPAC name of (E)-1-methoxy-4-methylsulfanylbut-2-ene (CID 5367859) is (E)-1-methoxy-4-methylsulfanylbut-2-ene.
What is the SMILES notation for (E)-1-methoxy-4-methylsulfanylbut-2-ene?
The canonical SMILES for (E)-1-methoxy-4-methylsulfanylbut-2-ene is COC/C=C/CSC.
What is the InChIKey of (E)-1-methoxy-4-methylsulfanylbut-2-ene?
The InChIKey is TXCIHIIDNFQMNJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H12OS/c1-7-5-3-4-6-8-2/h3-4H,5-6H2,1-2H3/b4-3+.
What are the key properties of (E)-1-methoxy-4-methylsulfanylbut-2-ene?
(E)-1-methoxy-4-methylsulfanylbut-2-ene has a molecular weight of 132.23 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-methoxy-4-methylsulfanylbut-2-ene is sourced from PubChem (CID 5367859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).