1-(1,3-dithian-4-yl)ethanone

C6H10OS2 — CID 45086225

IUPAC1-(1,3-dithian-4-yl)ethanone
SMILESCC(=O)C1CCSCS1
InChIInChI=1S/C6H10OS2/c1-5(7)6-2-3-8-4-9-6/h6H,2-4H2,1H3
InChIKeyDWNXCCIIDMIDTO-UHFFFAOYSA-N
MW162.28 g/mol
LogP1.77
Rot. Bonds1

About 1-(1,3-dithian-4-yl)ethanone

1-(1,3-dithian-4-yl)ethanone (PubChem CID 45086225) has the molecular formula C6H10OS2 and a molecular weight of 162.28 g/mol. Its IUPAC name is 1-(1,3-dithian-4-yl)ethanone.

Molecular Properties

Compound Name1-(1,3-dithian-4-yl)ethanone
PubChem CID45086225
Molecular FormulaC6H10OS2
Molecular Weight162.28 g/mol
Exact Mass162.02
IUPAC Name1-(1,3-dithian-4-yl)ethanone
SMILESCC(=O)C1CCSCS1
InChIInChI=1S/C6H10OS2/c1-5(7)6-2-3-8-4-9-6/h6H,2-4H2,1H3
InChIKeyDWNXCCIIDMIDTO-UHFFFAOYSA-N
XLogP1.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithian-4-yl)ethanone?
The IUPAC name of 1-(1,3-dithian-4-yl)ethanone (CID 45086225) is 1-(1,3-dithian-4-yl)ethanone.
What is the SMILES notation for 1-(1,3-dithian-4-yl)ethanone?
The canonical SMILES for 1-(1,3-dithian-4-yl)ethanone is CC(=O)C1CCSCS1.
What is the InChIKey of 1-(1,3-dithian-4-yl)ethanone?
The InChIKey is DWNXCCIIDMIDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10OS2/c1-5(7)6-2-3-8-4-9-6/h6H,2-4H2,1H3.
What are the key properties of 1-(1,3-dithian-4-yl)ethanone?
1-(1,3-dithian-4-yl)ethanone has a molecular weight of 162.28 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dithian-4-yl)ethanone is sourced from PubChem (CID 45086225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).