1,4-dithian-2-yl 2-oxopropanoate

C7H10O3S2 — CID 71233098

IUPAC1,4-dithian-2-yl 2-oxopropanoate
SMILESCC(=O)C(=O)OC1CSCCS1
InChIInChI=1S/C7H10O3S2/c1-5(8)7(9)10-6-4-11-2-3-12-6/h6H,2-4H2,1H3
InChIKeyJXKQGEXBGVSEAM-UHFFFAOYSA-N
MW206.29 g/mol
LogP0.92
Rot. Bonds2

About 1,4-dithian-2-yl 2-oxopropanoate

1,4-dithian-2-yl 2-oxopropanoate (PubChem CID 71233098) has the molecular formula C7H10O3S2 and a molecular weight of 206.29 g/mol. Its IUPAC name is 1,4-dithian-2-yl 2-oxopropanoate.

Molecular Properties

Compound Name1,4-dithian-2-yl 2-oxopropanoate
PubChem CID71233098
Molecular FormulaC7H10O3S2
Molecular Weight206.29 g/mol
Exact Mass206.01
IUPAC Name1,4-dithian-2-yl 2-oxopropanoate
SMILESCC(=O)C(=O)OC1CSCCS1
InChIInChI=1S/C7H10O3S2/c1-5(8)7(9)10-6-4-11-2-3-12-6/h6H,2-4H2,1H3
InChIKeyJXKQGEXBGVSEAM-UHFFFAOYSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dithian-2-yl 2-oxopropanoate?
The IUPAC name of 1,4-dithian-2-yl 2-oxopropanoate (CID 71233098) is 1,4-dithian-2-yl 2-oxopropanoate.
What is the SMILES notation for 1,4-dithian-2-yl 2-oxopropanoate?
The canonical SMILES for 1,4-dithian-2-yl 2-oxopropanoate is CC(=O)C(=O)OC1CSCCS1.
What is the InChIKey of 1,4-dithian-2-yl 2-oxopropanoate?
The InChIKey is JXKQGEXBGVSEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S2/c1-5(8)7(9)10-6-4-11-2-3-12-6/h6H,2-4H2,1H3.
What are the key properties of 1,4-dithian-2-yl 2-oxopropanoate?
1,4-dithian-2-yl 2-oxopropanoate has a molecular weight of 206.29 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithian-2-yl 2-oxopropanoate is sourced from PubChem (CID 71233098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).