4,4-dimethyl-3-(1,4-oxathian-4-ium-4-yl)pentan-2-one

C11H21O2S+ — CID 140741719

IUPAC4,4-dimethyl-3-(1,4-oxathian-4-ium-4-yl)pentan-2-one
SMILESCC(=O)C([S+]1CCOCC1)C(C)(C)C
InChIInChI=1S/C11H21O2S/c1-9(12)10(11(2,3)4)14-7-5-13-6-8-14/h10H,5-8H2,1-4H3/q+1
InChIKeyJWKUGRKZUVWEHT-UHFFFAOYSA-N
MW217.35 g/mol
LogP1.64
Rot. Bonds2

About 4,4-dimethyl-3-(1,4-oxathian-4-ium-4-yl)pentan-2-one

4,4-dimethyl-3-(1,4-oxathian-4-ium-4-yl)pentan-2-one (PubChem CID 140741719) has the molecular formula C11H21O2S+ and a molecular weight of 217.35 g/mol. Its IUPAC name is 4,4-dimethyl-3-(1,4-oxathian-4-ium-4-yl)pentan-2-one.

Molecular Properties

Compound Name4,4-dimethyl-3-(1,4-oxathian-4-ium-4-yl)pentan-2-one
PubChem CID140741719
Molecular FormulaC11H21O2S+
Molecular Weight217.35 g/mol
Exact Mass217.13
IUPAC Name4,4-dimethyl-3-(1,4-oxathian-4-ium-4-yl)pentan-2-one
SMILESCC(=O)C([S+]1CCOCC1)C(C)(C)C
InChIInChI=1S/C11H21O2S/c1-9(12)10(11(2,3)4)14-7-5-13-6-8-14/h10H,5-8H2,1-4H3/q+1
InChIKeyJWKUGRKZUVWEHT-UHFFFAOYSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.35
LogP ≤ 51.64
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 4,4-dimethyl-3-(1,4-oxathian-4-ium-4-yl)pentan-2-one?
The IUPAC name of 4,4-dimethyl-3-(1,4-oxathian-4-ium-4-yl)pentan-2-one (CID 140741719) is 4,4-dimethyl-3-(1,4-oxathian-4-ium-4-yl)pentan-2-one.
What is the SMILES notation for 4,4-dimethyl-3-(1,4-oxathian-4-ium-4-yl)pentan-2-one?
The canonical SMILES for 4,4-dimethyl-3-(1,4-oxathian-4-ium-4-yl)pentan-2-one is CC(=O)C([S+]1CCOCC1)C(C)(C)C.
What is the InChIKey of 4,4-dimethyl-3-(1,4-oxathian-4-ium-4-yl)pentan-2-one?
The InChIKey is JWKUGRKZUVWEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O2S/c1-9(12)10(11(2,3)4)14-7-5-13-6-8-14/h10H,5-8H2,1-4H3/q+1.
What are the key properties of 4,4-dimethyl-3-(1,4-oxathian-4-ium-4-yl)pentan-2-one?
4,4-dimethyl-3-(1,4-oxathian-4-ium-4-yl)pentan-2-one has a molecular weight of 217.35 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(1,4-oxathian-4-ium-4-yl)pentan-2-one is sourced from PubChem (CID 140741719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).