4-carboxybutyl(dimethyl)sulfanium

C7H15O2S+ — CID 3018792

IUPAC4-carboxybutyl(dimethyl)sulfanium
SMILESC[S+](C)CCCCC(=O)O
InChIInChI=1S/C7H14O2S/c1-10(2)6-4-3-5-7(8)9/h3-6H2,1-2H3/p+1
InChIKeyXWVBBNDMCIQEJS-UHFFFAOYSA-O
MW163.26 g/mol
LogP1.12
Rot. Bonds5

About 4-carboxybutyl(dimethyl)sulfanium

4-carboxybutyl(dimethyl)sulfanium (PubChem CID 3018792) has the molecular formula C7H15O2S+ and a molecular weight of 163.26 g/mol. Its IUPAC name is 4-carboxybutyl(dimethyl)sulfanium.

Molecular Properties

Compound Name4-carboxybutyl(dimethyl)sulfanium
PubChem CID3018792
Molecular FormulaC7H15O2S+
Molecular Weight163.26 g/mol
Exact Mass163.08
IUPAC Name4-carboxybutyl(dimethyl)sulfanium
SMILESC[S+](C)CCCCC(=O)O
InChIInChI=1S/C7H14O2S/c1-10(2)6-4-3-5-7(8)9/h3-6H2,1-2H3/p+1
InChIKeyXWVBBNDMCIQEJS-UHFFFAOYSA-O
XLogP1.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-carboxybutyl(dimethyl)sulfanium?
The IUPAC name of 4-carboxybutyl(dimethyl)sulfanium (CID 3018792) is 4-carboxybutyl(dimethyl)sulfanium.
What is the SMILES notation for 4-carboxybutyl(dimethyl)sulfanium?
The canonical SMILES for 4-carboxybutyl(dimethyl)sulfanium is C[S+](C)CCCCC(=O)O.
What is the InChIKey of 4-carboxybutyl(dimethyl)sulfanium?
The InChIKey is XWVBBNDMCIQEJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H14O2S/c1-10(2)6-4-3-5-7(8)9/h3-6H2,1-2H3/p+1.
What are the key properties of 4-carboxybutyl(dimethyl)sulfanium?
4-carboxybutyl(dimethyl)sulfanium has a molecular weight of 163.26 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxybutyl(dimethyl)sulfanium is sourced from PubChem (CID 3018792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).