(3-carboxy-3-methoxypropyl)-dimethylsulfanium

C7H15O3S+ — CID 4032851

IUPAC(3-carboxy-3-methoxypropyl)-dimethylsulfanium
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/p+1
InChIKeyKAFDTTXVCHCFIU-UHFFFAOYSA-O
MW179.26 g/mol
LogP0.35
Rot. Bonds5

About (3-carboxy-3-methoxypropyl)-dimethylsulfanium

(3-carboxy-3-methoxypropyl)-dimethylsulfanium (PubChem CID 4032851) has the molecular formula C7H15O3S+ and a molecular weight of 179.26 g/mol. Its IUPAC name is (3-carboxy-3-methoxypropyl)-dimethylsulfanium.

Molecular Properties

Compound Name(3-carboxy-3-methoxypropyl)-dimethylsulfanium
PubChem CID4032851
Molecular FormulaC7H15O3S+
Molecular Weight179.26 g/mol
Exact Mass179.07
IUPAC Name(3-carboxy-3-methoxypropyl)-dimethylsulfanium
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/p+1
InChIKeyKAFDTTXVCHCFIU-UHFFFAOYSA-O
XLogP0.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3-carboxy-3-methoxypropyl)-dimethylsulfanium?
The IUPAC name of (3-carboxy-3-methoxypropyl)-dimethylsulfanium (CID 4032851) is (3-carboxy-3-methoxypropyl)-dimethylsulfanium.
What is the SMILES notation for (3-carboxy-3-methoxypropyl)-dimethylsulfanium?
The canonical SMILES for (3-carboxy-3-methoxypropyl)-dimethylsulfanium is COC(CC[S+](C)C)C(=O)O.
What is the InChIKey of (3-carboxy-3-methoxypropyl)-dimethylsulfanium?
The InChIKey is KAFDTTXVCHCFIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H14O3S/c1-10-6(7(8)9)4-5-11(2)3/h6H,4-5H2,1-3H3/p+1.
What are the key properties of (3-carboxy-3-methoxypropyl)-dimethylsulfanium?
(3-carboxy-3-methoxypropyl)-dimethylsulfanium has a molecular weight of 179.26 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-3-methoxypropyl)-dimethylsulfanium is sourced from PubChem (CID 4032851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).