1,3-bis(1,3-oxathiolan-3-ium-3-yl)propan-2-one

C9H16O3S2+2 — CID 22448288

IUPAC1,3-bis(1,3-oxathiolan-3-ium-3-yl)propan-2-one
SMILESO=C(C[S+]1CCOC1)C[S+]1CCOC1
InChIInChI=1S/C9H16O3S2/c10-9(5-13-3-1-11-7-13)6-14-4-2-12-8-14/h1-8H2/q+2
InChIKeyYTVWBENRWBCCOG-UHFFFAOYSA-N
MW236.36 g/mol
LogP-0.23
Rot. Bonds4

About 1,3-bis(1,3-oxathiolan-3-ium-3-yl)propan-2-one

1,3-bis(1,3-oxathiolan-3-ium-3-yl)propan-2-one (PubChem CID 22448288) has the molecular formula C9H16O3S2+2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 1,3-bis(1,3-oxathiolan-3-ium-3-yl)propan-2-one.

Molecular Properties

Compound Name1,3-bis(1,3-oxathiolan-3-ium-3-yl)propan-2-one
PubChem CID22448288
Molecular FormulaC9H16O3S2+2
Molecular Weight236.36 g/mol
Exact Mass236.05
IUPAC Name1,3-bis(1,3-oxathiolan-3-ium-3-yl)propan-2-one
SMILESO=C(C[S+]1CCOC1)C[S+]1CCOC1
InChIInChI=1S/C9H16O3S2/c10-9(5-13-3-1-11-7-13)6-14-4-2-12-8-14/h1-8H2/q+2
InChIKeyYTVWBENRWBCCOG-UHFFFAOYSA-N
XLogP-0.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,3-bis(1,3-oxathiolan-3-ium-3-yl)propan-2-one?
The IUPAC name of 1,3-bis(1,3-oxathiolan-3-ium-3-yl)propan-2-one (CID 22448288) is 1,3-bis(1,3-oxathiolan-3-ium-3-yl)propan-2-one.
What is the SMILES notation for 1,3-bis(1,3-oxathiolan-3-ium-3-yl)propan-2-one?
The canonical SMILES for 1,3-bis(1,3-oxathiolan-3-ium-3-yl)propan-2-one is O=C(C[S+]1CCOC1)C[S+]1CCOC1.
What is the InChIKey of 1,3-bis(1,3-oxathiolan-3-ium-3-yl)propan-2-one?
The InChIKey is YTVWBENRWBCCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S2/c10-9(5-13-3-1-11-7-13)6-14-4-2-12-8-14/h1-8H2/q+2.
What are the key properties of 1,3-bis(1,3-oxathiolan-3-ium-3-yl)propan-2-one?
1,3-bis(1,3-oxathiolan-3-ium-3-yl)propan-2-one has a molecular weight of 236.36 g/mol, XLogP of -0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1,3-oxathiolan-3-ium-3-yl)propan-2-one is sourced from PubChem (CID 22448288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).