2-carboxyethyl(dimethyl)sulfanium

C5H11O2S+ — CID 23737

IUPAC2-carboxyethyl(dimethyl)sulfanium
SMILESC[S+](C)CCC(=O)O
InChIInChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3/p+1
InChIKeyDFPOZTRSOAQFIK-UHFFFAOYSA-O
MW135.21 g/mol
LogP0.34
Rot. Bonds3

About 2-carboxyethyl(dimethyl)sulfanium

2-carboxyethyl(dimethyl)sulfanium (PubChem CID 23737) has the molecular formula C5H11O2S+ and a molecular weight of 135.21 g/mol. Its IUPAC name is 2-carboxyethyl(dimethyl)sulfanium.

Molecular Properties

Compound Name2-carboxyethyl(dimethyl)sulfanium
PubChem CID23737
Molecular FormulaC5H11O2S+
Molecular Weight135.21 g/mol
Exact Mass135.05
IUPAC Name2-carboxyethyl(dimethyl)sulfanium
SMILESC[S+](C)CCC(=O)O
InChIInChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3/p+1
InChIKeyDFPOZTRSOAQFIK-UHFFFAOYSA-O
XLogP0.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Thiodipropionic Acid
CID 8096
3-(Methylthio)propanoic acid
CID 563
Butanoic acid, 3-(methylthio)-
CID 86043
S-Methylthiolactic acid
CID 100851
3-Methylsulfoniopropionate
CID 157660071
Dimethylsulfoniopropionate
CID 23736
3-Ethylthiopropionate
CID 81659
3,3'-(Methylenebis(thio))bispropionic acid
CID 18601
4-(Methylsulfanyl)butanoic acid
CID 122604
3-(Acetylthio)-2-methylpropanoic acid
CID 118073
3-(Methylsulfanyl)propanoate
CID 6992044
Danosteine
CID 71205

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl(dimethyl)sulfanium?
The IUPAC name of 2-carboxyethyl(dimethyl)sulfanium (CID 23737) is 2-carboxyethyl(dimethyl)sulfanium.
What is the SMILES notation for 2-carboxyethyl(dimethyl)sulfanium?
The canonical SMILES for 2-carboxyethyl(dimethyl)sulfanium is C[S+](C)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl(dimethyl)sulfanium?
The InChIKey is DFPOZTRSOAQFIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3/p+1.
What are the key properties of 2-carboxyethyl(dimethyl)sulfanium?
2-carboxyethyl(dimethyl)sulfanium has a molecular weight of 135.21 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl(dimethyl)sulfanium is sourced from PubChem (CID 23737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).