4-dimethylsulfonio-2-methoxybutanoate

C7H14O3S — CID 20847560

IUPAC4-dimethylsulfonio-2-methoxybutanoate
SMILESCOC(CC[S+](C)C)C(=O)[O-]
InChIInChI=1S/C7H14O3S/c1-10-6(7(8)9)4-5-11(2)3/h6H,4-5H2,1-3H3
InChIKeyKAFDTTXVCHCFIU-UHFFFAOYSA-N
MW178.25 g/mol
LogP-0.98
Rot. Bonds5

About 4-dimethylsulfonio-2-methoxybutanoate

4-dimethylsulfonio-2-methoxybutanoate (PubChem CID 20847560) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 4-dimethylsulfonio-2-methoxybutanoate.

Molecular Properties

Compound Name4-dimethylsulfonio-2-methoxybutanoate
PubChem CID20847560
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name4-dimethylsulfonio-2-methoxybutanoate
SMILESCOC(CC[S+](C)C)C(=O)[O-]
InChIInChI=1S/C7H14O3S/c1-10-6(7(8)9)4-5-11(2)3/h6H,4-5H2,1-3H3
InChIKeyKAFDTTXVCHCFIU-UHFFFAOYSA-N
XLogP-0.98
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 5-0.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

S-Methyl 2-(acetyloxy)propanethioate
CID 57509249
Methylthio 2-(propionyloxy) propionate
CID 20831779
2-(Acetyloxy)-4-(methylsulfanyl)butanoic acid
CID 3074728
2-Methoxy-4-(methylsulfanyl)butanoic acid
CID 71376312
Methyl 2-hydroxy-4-(methylsulfanyl)butanoate
CID 10261421
2-Methoxy-3-(methylsulfanyl)propanoic acid
CID 86664688
Methyl 2-hydroxy-3-(methylsulfanyl)butanoate
CID 151880795
(s)-4-Dimethylsulfonio-2-methoxybutyrate
CID 23426754
(r)-3-Di-methylsulfonio-2-methoxypropanoate
CID 23427956
Sulfonic acid, dimethyl methoxy butyrate
CID 4032851
methyl (2R,5R)-2-methyl-1,3-oxathiolane-5-carboxylate
CID 5325390
3-Dimethylsulfonio-2-methoxypropanoate
CID 20847636

Frequently Asked Questions

What is the IUPAC name of 4-dimethylsulfonio-2-methoxybutanoate?
The IUPAC name of 4-dimethylsulfonio-2-methoxybutanoate (CID 20847560) is 4-dimethylsulfonio-2-methoxybutanoate.
What is the SMILES notation for 4-dimethylsulfonio-2-methoxybutanoate?
The canonical SMILES for 4-dimethylsulfonio-2-methoxybutanoate is COC(CC[S+](C)C)C(=O)[O-].
What is the InChIKey of 4-dimethylsulfonio-2-methoxybutanoate?
The InChIKey is KAFDTTXVCHCFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-10-6(7(8)9)4-5-11(2)3/h6H,4-5H2,1-3H3.
What are the key properties of 4-dimethylsulfonio-2-methoxybutanoate?
4-dimethylsulfonio-2-methoxybutanoate has a molecular weight of 178.25 g/mol, XLogP of -0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dimethylsulfonio-2-methoxybutanoate is sourced from PubChem (CID 20847560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).