3-dimethylsulfoniopropanoate

C5H10O2S — CID 23736

IUPAC3-dimethylsulfoniopropanoate
SMILESC[S+](C)CCC(=O)[O-]
InChIInChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3
InChIKeyDFPOZTRSOAQFIK-UHFFFAOYSA-N
MW134.20 g/mol
LogP-1.00
Rot. Bonds3

About 3-dimethylsulfoniopropanoate

3-dimethylsulfoniopropanoate (PubChem CID 23736) has the molecular formula C5H10O2S and a molecular weight of 134.20 g/mol. Its IUPAC name is 3-dimethylsulfoniopropanoate.

Molecular Properties

Compound Name3-dimethylsulfoniopropanoate
PubChem CID23736
Molecular FormulaC5H10O2S
Molecular Weight134.20 g/mol
Exact Mass134.04
IUPAC Name3-dimethylsulfoniopropanoate
SMILESC[S+](C)CCC(=O)[O-]
InChIInChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3
InChIKeyDFPOZTRSOAQFIK-UHFFFAOYSA-N
XLogP-1.00
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(Methylthio)propanoic acid
CID 563
Methyl 3-methylthiopropionate
CID 61641
Ethyl 3-(methylthio)propionate
CID 61592
Methyl 3-(methylthio)butanoate
CID 547907
Methyl 2-(methylthio)-butyrate
CID 560572
S-Methylthiolactic acid
CID 100851
Methyl 4-(methylthio)butyrate
CID 65425
3-Ethylthiopropionate
CID 81659
3-Methylsulfoniopropionate
CID 157660071
3-(Methylsulfanyl)propanoate
CID 6992044
3-(Acetylthio)propionic Acid
CID 262719
2-(Propylsulfanyl)acetic acid
CID 55672

Frequently Asked Questions

What is the IUPAC name of 3-dimethylsulfoniopropanoate?
The IUPAC name of 3-dimethylsulfoniopropanoate (CID 23736) is 3-dimethylsulfoniopropanoate.
What is the SMILES notation for 3-dimethylsulfoniopropanoate?
The canonical SMILES for 3-dimethylsulfoniopropanoate is C[S+](C)CCC(=O)[O-].
What is the InChIKey of 3-dimethylsulfoniopropanoate?
The InChIKey is DFPOZTRSOAQFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3.
What are the key properties of 3-dimethylsulfoniopropanoate?
3-dimethylsulfoniopropanoate has a molecular weight of 134.20 g/mol, XLogP of -1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dimethylsulfoniopropanoate is sourced from PubChem (CID 23736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).