(3-ethoxy-3-oxopropyl)-dimethylsulfanium chloride

C7H15ClO2S — CID 3058933

IUPAC(3-ethoxy-3-oxopropyl)-dimethylsulfanium chloride
SMILESCCOC(=O)CC[S+](C)C.[Cl-]
InChIInChI=1S/C7H15O2S.ClH/c1-4-9-7(8)5-6-10(2)3;/h4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyDEBCJSNPNLBWBM-UHFFFAOYSA-M
MW198.71 g/mol
LogP-2.18
Rot. Bonds4

About (3-ethoxy-3-oxopropyl)-dimethylsulfanium chloride

(3-ethoxy-3-oxopropyl)-dimethylsulfanium chloride (PubChem CID 3058933) has the molecular formula C7H15ClO2S and a molecular weight of 198.71 g/mol. Its IUPAC name is (3-ethoxy-3-oxopropyl)-dimethylsulfanium chloride.

Molecular Properties

Compound Name(3-ethoxy-3-oxopropyl)-dimethylsulfanium chloride
PubChem CID3058933
Molecular FormulaC7H15ClO2S
Molecular Weight198.71 g/mol
Exact Mass198.05
IUPAC Name(3-ethoxy-3-oxopropyl)-dimethylsulfanium chloride
SMILESCCOC(=O)CC[S+](C)C.[Cl-]
InChIInChI=1S/C7H15O2S.ClH/c1-4-9-7(8)5-6-10(2)3;/h4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyDEBCJSNPNLBWBM-UHFFFAOYSA-M
XLogP-2.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.71
LogP ≤ 5-2.18
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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Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-3-oxopropyl)-dimethylsulfanium chloride?
The IUPAC name of (3-ethoxy-3-oxopropyl)-dimethylsulfanium chloride (CID 3058933) is (3-ethoxy-3-oxopropyl)-dimethylsulfanium chloride.
What is the SMILES notation for (3-ethoxy-3-oxopropyl)-dimethylsulfanium chloride?
The canonical SMILES for (3-ethoxy-3-oxopropyl)-dimethylsulfanium chloride is CCOC(=O)CC[S+](C)C.[Cl-].
What is the InChIKey of (3-ethoxy-3-oxopropyl)-dimethylsulfanium chloride?
The InChIKey is DEBCJSNPNLBWBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15O2S.ClH/c1-4-9-7(8)5-6-10(2)3;/h4-6H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (3-ethoxy-3-oxopropyl)-dimethylsulfanium chloride?
(3-ethoxy-3-oxopropyl)-dimethylsulfanium chloride has a molecular weight of 198.71 g/mol, XLogP of -2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-3-oxopropyl)-dimethylsulfanium chloride is sourced from PubChem (CID 3058933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).