[(1E,3E)-4-hydroxy-4-methoxybuta-1,3-dienyl]-dimethylsulfanium

C7H13O2S+ — CID 164666723

IUPAC[(1E,3E)-4-hydroxy-4-methoxybuta-1,3-dienyl]-dimethylsulfanium
SMILESCO/C(O)=C/C=C/[S+](C)C
InChIInChI=1S/C7H12O2S/c1-9-7(8)5-4-6-10(2)3/h4-6H,1-3H3/p+1/b6-4+,7-5+
InChIKeySYJIAOOAJKIWNZ-YDFGWWAZSA-O
MW161.25 g/mol
LogP1.42
Rot. Bonds3

About [(1E,3E)-4-hydroxy-4-methoxybuta-1,3-dienyl]-dimethylsulfanium

[(1E,3E)-4-hydroxy-4-methoxybuta-1,3-dienyl]-dimethylsulfanium (PubChem CID 164666723) has the molecular formula C7H13O2S+ and a molecular weight of 161.25 g/mol. Its IUPAC name is [(1E,3E)-4-hydroxy-4-methoxybuta-1,3-dienyl]-dimethylsulfanium.

Molecular Properties

Compound Name[(1E,3E)-4-hydroxy-4-methoxybuta-1,3-dienyl]-dimethylsulfanium
PubChem CID164666723
Molecular FormulaC7H13O2S+
Molecular Weight161.25 g/mol
Exact Mass161.06
IUPAC Name[(1E,3E)-4-hydroxy-4-methoxybuta-1,3-dienyl]-dimethylsulfanium
SMILESCO/C(O)=C/C=C/[S+](C)C
InChIInChI=1S/C7H12O2S/c1-9-7(8)5-4-6-10(2)3/h4-6H,1-3H3/p+1/b6-4+,7-5+
InChIKeySYJIAOOAJKIWNZ-YDFGWWAZSA-O
XLogP1.42
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1E,3E)-4-dimethylsulfonio-1-methoxybuta-1,3-dien-1-olate
CID 164666722
(E)-1-methoxy-3-propan-2-ylsulfanylprop-1-en-1-ol
CID 101023351

Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-4-hydroxy-4-methoxybuta-1,3-dienyl]-dimethylsulfanium?
The IUPAC name of [(1E,3E)-4-hydroxy-4-methoxybuta-1,3-dienyl]-dimethylsulfanium (CID 164666723) is [(1E,3E)-4-hydroxy-4-methoxybuta-1,3-dienyl]-dimethylsulfanium.
What is the SMILES notation for [(1E,3E)-4-hydroxy-4-methoxybuta-1,3-dienyl]-dimethylsulfanium?
The canonical SMILES for [(1E,3E)-4-hydroxy-4-methoxybuta-1,3-dienyl]-dimethylsulfanium is CO/C(O)=C/C=C/[S+](C)C.
What is the InChIKey of [(1E,3E)-4-hydroxy-4-methoxybuta-1,3-dienyl]-dimethylsulfanium?
The InChIKey is SYJIAOOAJKIWNZ-YDFGWWAZSA-O. The full InChI is InChI=1S/C7H12O2S/c1-9-7(8)5-4-6-10(2)3/h4-6H,1-3H3/p+1/b6-4+,7-5+.
What are the key properties of [(1E,3E)-4-hydroxy-4-methoxybuta-1,3-dienyl]-dimethylsulfanium?
[(1E,3E)-4-hydroxy-4-methoxybuta-1,3-dienyl]-dimethylsulfanium has a molecular weight of 161.25 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-4-hydroxy-4-methoxybuta-1,3-dienyl]-dimethylsulfanium is sourced from PubChem (CID 164666723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).