1-(1,4-oxathian-4-ium-4-yl)butan-2-one

C8H15O2S+ — CID 18547411

IUPAC1-(1,4-oxathian-4-ium-4-yl)butan-2-one
SMILESCCC(=O)C[S+]1CCOCC1
InChIInChI=1S/C8H15O2S/c1-2-8(9)7-11-5-3-10-4-6-11/h2-7H2,1H3/q+1
InChIKeyQZQUNZSUHZCVTF-UHFFFAOYSA-N
MW175.27 g/mol
LogP0.61
Rot. Bonds3

About 1-(1,4-oxathian-4-ium-4-yl)butan-2-one

1-(1,4-oxathian-4-ium-4-yl)butan-2-one (PubChem CID 18547411) has the molecular formula C8H15O2S+ and a molecular weight of 175.27 g/mol. Its IUPAC name is 1-(1,4-oxathian-4-ium-4-yl)butan-2-one.

Molecular Properties

Compound Name1-(1,4-oxathian-4-ium-4-yl)butan-2-one
PubChem CID18547411
Molecular FormulaC8H15O2S+
Molecular Weight175.27 g/mol
Exact Mass175.08
IUPAC Name1-(1,4-oxathian-4-ium-4-yl)butan-2-one
SMILESCCC(=O)C[S+]1CCOCC1
InChIInChI=1S/C8H15O2S/c1-2-8(9)7-11-5-3-10-4-6-11/h2-7H2,1H3/q+1
InChIKeyQZQUNZSUHZCVTF-UHFFFAOYSA-N
XLogP0.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 50.61
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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Related Compounds

1-(1,3-Oxathian-2-yl)ethanone
CID 12688715
2,2-Dimethyl-1,3-oxathian-5-one
CID 134854103
Ethyl 3-(2-oxopropylsulfanyl)propanoate
CID 17799590
1-(1,4-Oxathian-4-ium-4-yl)propan-2-one
CID 18547534
1-(1,4-Oxathian-4-ium-4-yl)pentan-2-one
CID 18547565
1-(1,4-Oxathian-4-ium-4-yl)hexan-2-one
CID 18547573
2-Pentylsulfanyloxan-4-one
CID 20569319
2,4-Dimethyl-2-(1,4-oxathian-4-ium-4-yl)pentan-3-one
CID 21026972
1-(2,6-Dimethyl-1,3-oxathian-2-yl)ethanone
CID 21417743
3,3-Dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one
CID 23547517
4-(2-Methoxyethylsulfanyl)butan-2-one
CID 43789551
2-Methyl-1,3-oxathian-4-one
CID 53736484

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-oxathian-4-ium-4-yl)butan-2-one?
The IUPAC name of 1-(1,4-oxathian-4-ium-4-yl)butan-2-one (CID 18547411) is 1-(1,4-oxathian-4-ium-4-yl)butan-2-one.
What is the SMILES notation for 1-(1,4-oxathian-4-ium-4-yl)butan-2-one?
The canonical SMILES for 1-(1,4-oxathian-4-ium-4-yl)butan-2-one is CCC(=O)C[S+]1CCOCC1.
What is the InChIKey of 1-(1,4-oxathian-4-ium-4-yl)butan-2-one?
The InChIKey is QZQUNZSUHZCVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O2S/c1-2-8(9)7-11-5-3-10-4-6-11/h2-7H2,1H3/q+1.
What are the key properties of 1-(1,4-oxathian-4-ium-4-yl)butan-2-one?
1-(1,4-oxathian-4-ium-4-yl)butan-2-one has a molecular weight of 175.27 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-oxathian-4-ium-4-yl)butan-2-one is sourced from PubChem (CID 18547411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).