1,4-dithian-2-yl(oxan-4-yl)methanone

C10H16O2S2 — CID 79971303

IUPAC1,4-dithian-2-yl(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)C1CSCCS1
InChIInChI=1S/C10H16O2S2/c11-10(8-1-3-12-4-2-8)9-7-13-5-6-14-9/h8-9H,1-7H2
InChIKeyOGZXXPYRKRYVBE-UHFFFAOYSA-N
MW232.37 g/mol
LogP1.83
Rot. Bonds2

About 1,4-dithian-2-yl(oxan-4-yl)methanone

1,4-dithian-2-yl(oxan-4-yl)methanone (PubChem CID 79971303) has the molecular formula C10H16O2S2 and a molecular weight of 232.37 g/mol. Its IUPAC name is 1,4-dithian-2-yl(oxan-4-yl)methanone.

Molecular Properties

Compound Name1,4-dithian-2-yl(oxan-4-yl)methanone
PubChem CID79971303
Molecular FormulaC10H16O2S2
Molecular Weight232.37 g/mol
Exact Mass232.06
IUPAC Name1,4-dithian-2-yl(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)C1CSCCS1
InChIInChI=1S/C10H16O2S2/c11-10(8-1-3-12-4-2-8)9-7-13-5-6-14-9/h8-9H,1-7H2
InChIKeyOGZXXPYRKRYVBE-UHFFFAOYSA-N
XLogP1.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-dithian-2-yl(oxan-4-yl)methanone?
The IUPAC name of 1,4-dithian-2-yl(oxan-4-yl)methanone (CID 79971303) is 1,4-dithian-2-yl(oxan-4-yl)methanone.
What is the SMILES notation for 1,4-dithian-2-yl(oxan-4-yl)methanone?
The canonical SMILES for 1,4-dithian-2-yl(oxan-4-yl)methanone is O=C(C1CCOCC1)C1CSCCS1.
What is the InChIKey of 1,4-dithian-2-yl(oxan-4-yl)methanone?
The InChIKey is OGZXXPYRKRYVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S2/c11-10(8-1-3-12-4-2-8)9-7-13-5-6-14-9/h8-9H,1-7H2.
What are the key properties of 1,4-dithian-2-yl(oxan-4-yl)methanone?
1,4-dithian-2-yl(oxan-4-yl)methanone has a molecular weight of 232.37 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithian-2-yl(oxan-4-yl)methanone is sourced from PubChem (CID 79971303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).