3-(1,3-dithian-2-yl)cyclohex-2-en-1-one

C10H14OS2 — CID 14710646

IUPAC3-(1,3-dithian-2-yl)cyclohex-2-en-1-one
SMILESO=C1C=C(C2SCCCS2)CCC1
InChIInChI=1S/C10H14OS2/c11-9-4-1-3-8(7-9)10-12-5-2-6-13-10/h7,10H,1-6H2
InChIKeyWODYOSOBJNQVFH-UHFFFAOYSA-N
MW214.35 g/mol
LogP2.86
Rot. Bonds1

About 3-(1,3-dithian-2-yl)cyclohex-2-en-1-one

3-(1,3-dithian-2-yl)cyclohex-2-en-1-one (PubChem CID 14710646) has the molecular formula C10H14OS2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 3-(1,3-dithian-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-dithian-2-yl)cyclohex-2-en-1-one
PubChem CID14710646
Molecular FormulaC10H14OS2
Molecular Weight214.35 g/mol
Exact Mass214.05
IUPAC Name3-(1,3-dithian-2-yl)cyclohex-2-en-1-one
SMILESO=C1C=C(C2SCCCS2)CCC1
InChIInChI=1S/C10H14OS2/c11-9-4-1-3-8(7-9)10-12-5-2-6-13-10/h7,10H,1-6H2
InChIKeyWODYOSOBJNQVFH-UHFFFAOYSA-N
XLogP2.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 52.86
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)cyclohex-2-en-1-one?
The IUPAC name of 3-(1,3-dithian-2-yl)cyclohex-2-en-1-one (CID 14710646) is 3-(1,3-dithian-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(1,3-dithian-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-(1,3-dithian-2-yl)cyclohex-2-en-1-one is O=C1C=C(C2SCCCS2)CCC1.
What is the InChIKey of 3-(1,3-dithian-2-yl)cyclohex-2-en-1-one?
The InChIKey is WODYOSOBJNQVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS2/c11-9-4-1-3-8(7-9)10-12-5-2-6-13-10/h7,10H,1-6H2.
What are the key properties of 3-(1,3-dithian-2-yl)cyclohex-2-en-1-one?
3-(1,3-dithian-2-yl)cyclohex-2-en-1-one has a molecular weight of 214.35 g/mol, XLogP of 2.86, 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)cyclohex-2-en-1-one is sourced from PubChem (CID 14710646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).