(2-cyclopropyl-2-oxoethyl)-dimethylsulfanium

C7H13OS+ — CID 3953453

IUPAC(2-cyclopropyl-2-oxoethyl)-dimethylsulfanium
SMILESC[S+](C)CC(=O)C1CC1
InChIInChI=1S/C7H13OS/c1-9(2)5-7(8)6-3-4-6/h6H,3-5H2,1-2H3/q+1
InChIKeyBKOGXBOLDLDURC-UHFFFAOYSA-N
MW145.25 g/mol
LogP0.84
Rot. Bonds3

About (2-cyclopropyl-2-oxoethyl)-dimethylsulfanium

(2-cyclopropyl-2-oxoethyl)-dimethylsulfanium (PubChem CID 3953453) has the molecular formula C7H13OS+ and a molecular weight of 145.25 g/mol. Its IUPAC name is (2-cyclopropyl-2-oxoethyl)-dimethylsulfanium.

Molecular Properties

Compound Name(2-cyclopropyl-2-oxoethyl)-dimethylsulfanium
PubChem CID3953453
Molecular FormulaC7H13OS+
Molecular Weight145.25 g/mol
Exact Mass145.07
IUPAC Name(2-cyclopropyl-2-oxoethyl)-dimethylsulfanium
SMILESC[S+](C)CC(=O)C1CC1
InChIInChI=1S/C7H13OS/c1-9(2)5-7(8)6-3-4-6/h6H,3-5H2,1-2H3/q+1
InChIKeyBKOGXBOLDLDURC-UHFFFAOYSA-N
XLogP0.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.25
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (2-cyclopropyl-2-oxoethyl)-dimethylsulfanium?
The IUPAC name of (2-cyclopropyl-2-oxoethyl)-dimethylsulfanium (CID 3953453) is (2-cyclopropyl-2-oxoethyl)-dimethylsulfanium.
What is the SMILES notation for (2-cyclopropyl-2-oxoethyl)-dimethylsulfanium?
The canonical SMILES for (2-cyclopropyl-2-oxoethyl)-dimethylsulfanium is C[S+](C)CC(=O)C1CC1.
What is the InChIKey of (2-cyclopropyl-2-oxoethyl)-dimethylsulfanium?
The InChIKey is BKOGXBOLDLDURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13OS/c1-9(2)5-7(8)6-3-4-6/h6H,3-5H2,1-2H3/q+1.
What are the key properties of (2-cyclopropyl-2-oxoethyl)-dimethylsulfanium?
(2-cyclopropyl-2-oxoethyl)-dimethylsulfanium has a molecular weight of 145.25 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopropyl-2-oxoethyl)-dimethylsulfanium is sourced from PubChem (CID 3953453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).