(1E,3E)-4-dimethylsulfonio-1-methoxybuta-1,3-dien-1-olate

C7H12O2S — CID 164666722

IUPAC(1E,3E)-4-dimethylsulfonio-1-methoxybuta-1,3-dien-1-olate
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/b6-4+,7-5+
InChIKeySYJIAOOAJKIWNZ-YDFGWWAZSA-N
MW160.24 g/mol
LogP0.23
Rot. Bonds3

About (1E,3E)-4-dimethylsulfonio-1-methoxybuta-1,3-dien-1-olate

(1E,3E)-4-dimethylsulfonio-1-methoxybuta-1,3-dien-1-olate (PubChem CID 164666722) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is (1E,3E)-4-dimethylsulfonio-1-methoxybuta-1,3-dien-1-olate.

Molecular Properties

Compound Name(1E,3E)-4-dimethylsulfonio-1-methoxybuta-1,3-dien-1-olate
PubChem CID164666722
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name(1E,3E)-4-dimethylsulfonio-1-methoxybuta-1,3-dien-1-olate
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/b6-4+,7-5+
InChIKeySYJIAOOAJKIWNZ-YDFGWWAZSA-N
XLogP0.23
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 50.23
H-Bond Donors ≤ 50
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,3Z)-1-methoxy-4-methylsulfanylbuta-1,3-diene
CID 102331103
(1Z)-1-methoxy-1-methylsulfanylbuta-1,3-diene
CID 145688512
[(1E,3E)-4-hydroxy-4-methoxybuta-1,3-dienyl]-dimethylsulfanium
CID 164666723

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-4-dimethylsulfonio-1-methoxybuta-1,3-dien-1-olate?
The IUPAC name of (1E,3E)-4-dimethylsulfonio-1-methoxybuta-1,3-dien-1-olate (CID 164666722) is (1E,3E)-4-dimethylsulfonio-1-methoxybuta-1,3-dien-1-olate.
What is the SMILES notation for (1E,3E)-4-dimethylsulfonio-1-methoxybuta-1,3-dien-1-olate?
The canonical SMILES for (1E,3E)-4-dimethylsulfonio-1-methoxybuta-1,3-dien-1-olate is CO/C([O-])=C/C=C/[S+](C)C.
What is the InChIKey of (1E,3E)-4-dimethylsulfonio-1-methoxybuta-1,3-dien-1-olate?
The InChIKey is SYJIAOOAJKIWNZ-YDFGWWAZSA-N. The full InChI is InChI=1S/C7H12O2S/c1-9-7(8)5-4-6-10(2)3/h4-6H,1-3H3/b6-4+,7-5+.
What are the key properties of (1E,3E)-4-dimethylsulfonio-1-methoxybuta-1,3-dien-1-olate?
(1E,3E)-4-dimethylsulfonio-1-methoxybuta-1,3-dien-1-olate has a molecular weight of 160.24 g/mol, XLogP of 0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-4-dimethylsulfonio-1-methoxybuta-1,3-dien-1-olate is sourced from PubChem (CID 164666722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).