(4-carboxy-3,4-dihydroxybutyl)-dimethylsulfanium

C7H15O4S+ — CID 164664341

IUPAC(4-carboxy-3,4-dihydroxybutyl)-dimethylsulfanium
SMILESC[S+](C)CCC(O)C(O)C(=O)O
InChIInChI=1S/C7H14O4S/c1-12(2)4-3-5(8)6(9)7(10)11/h5-6,8-9H,3-4H2,1-2H3/p+1
InChIKeyRXMFUFAHDKTLLM-UHFFFAOYSA-O
MW195.26 g/mol
LogP-0.94
Rot. Bonds5

About (4-carboxy-3,4-dihydroxybutyl)-dimethylsulfanium

(4-carboxy-3,4-dihydroxybutyl)-dimethylsulfanium (PubChem CID 164664341) has the molecular formula C7H15O4S+ and a molecular weight of 195.26 g/mol. Its IUPAC name is (4-carboxy-3,4-dihydroxybutyl)-dimethylsulfanium.

Molecular Properties

Compound Name(4-carboxy-3,4-dihydroxybutyl)-dimethylsulfanium
PubChem CID164664341
Molecular FormulaC7H15O4S+
Molecular Weight195.26 g/mol
Exact Mass195.07
IUPAC Name(4-carboxy-3,4-dihydroxybutyl)-dimethylsulfanium
SMILESC[S+](C)CCC(O)C(O)C(=O)O
InChIInChI=1S/C7H14O4S/c1-12(2)4-3-5(8)6(9)7(10)11/h5-6,8-9H,3-4H2,1-2H3/p+1
InChIKeyRXMFUFAHDKTLLM-UHFFFAOYSA-O
XLogP-0.94
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-carboxy-3,4-dihydroxybutyl)-dimethylsulfanium?
The IUPAC name of (4-carboxy-3,4-dihydroxybutyl)-dimethylsulfanium (CID 164664341) is (4-carboxy-3,4-dihydroxybutyl)-dimethylsulfanium.
What is the SMILES notation for (4-carboxy-3,4-dihydroxybutyl)-dimethylsulfanium?
The canonical SMILES for (4-carboxy-3,4-dihydroxybutyl)-dimethylsulfanium is C[S+](C)CCC(O)C(O)C(=O)O.
What is the InChIKey of (4-carboxy-3,4-dihydroxybutyl)-dimethylsulfanium?
The InChIKey is RXMFUFAHDKTLLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H14O4S/c1-12(2)4-3-5(8)6(9)7(10)11/h5-6,8-9H,3-4H2,1-2H3/p+1.
What are the key properties of (4-carboxy-3,4-dihydroxybutyl)-dimethylsulfanium?
(4-carboxy-3,4-dihydroxybutyl)-dimethylsulfanium has a molecular weight of 195.26 g/mol, XLogP of -0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxy-3,4-dihydroxybutyl)-dimethylsulfanium is sourced from PubChem (CID 164664341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).