3-(1,3-dithian-2-yl)cyclohexan-1-one

C10H16OS2 — CID 11074815

IUPAC3-(1,3-dithian-2-yl)cyclohexan-1-one
SMILESO=C1CCCC(C2SCCCS2)C1
InChIInChI=1S/C10H16OS2/c11-9-4-1-3-8(7-9)10-12-5-2-6-13-10/h8,10H,1-7H2
InChIKeyURASABZBTQJJGX-UHFFFAOYSA-N
MW216.37 g/mol
LogP2.94
Rot. Bonds1

About 3-(1,3-dithian-2-yl)cyclohexan-1-one

3-(1,3-dithian-2-yl)cyclohexan-1-one (PubChem CID 11074815) has the molecular formula C10H16OS2 and a molecular weight of 216.37 g/mol. Its IUPAC name is 3-(1,3-dithian-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(1,3-dithian-2-yl)cyclohexan-1-one
PubChem CID11074815
Molecular FormulaC10H16OS2
Molecular Weight216.37 g/mol
Exact Mass216.06
IUPAC Name3-(1,3-dithian-2-yl)cyclohexan-1-one
SMILESO=C1CCCC(C2SCCCS2)C1
InChIInChI=1S/C10H16OS2/c11-9-4-1-3-8(7-9)10-12-5-2-6-13-10/h8,10H,1-7H2
InChIKeyURASABZBTQJJGX-UHFFFAOYSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dithian-2-yl)cyclohexan-1-one?
The IUPAC name of 3-(1,3-dithian-2-yl)cyclohexan-1-one (CID 11074815) is 3-(1,3-dithian-2-yl)cyclohexan-1-one.
What is the SMILES notation for 3-(1,3-dithian-2-yl)cyclohexan-1-one?
The canonical SMILES for 3-(1,3-dithian-2-yl)cyclohexan-1-one is O=C1CCCC(C2SCCCS2)C1.
What is the InChIKey of 3-(1,3-dithian-2-yl)cyclohexan-1-one?
The InChIKey is URASABZBTQJJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16OS2/c11-9-4-1-3-8(7-9)10-12-5-2-6-13-10/h8,10H,1-7H2.
What are the key properties of 3-(1,3-dithian-2-yl)cyclohexan-1-one?
3-(1,3-dithian-2-yl)cyclohexan-1-one has a molecular weight of 216.37 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dithian-2-yl)cyclohexan-1-one is sourced from PubChem (CID 11074815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).