4-(1,3-dithian-2-yl)cyclohex-2-en-1-one

C10H14OS2 — CID 12717555

IUPAC4-(1,3-dithian-2-yl)cyclohex-2-en-1-one
SMILESO=C1C=CC(C2SCCCS2)CC1
InChIInChI=1S/C10H14OS2/c11-9-4-2-8(3-5-9)10-12-6-1-7-13-10/h2,4,8,10H,1,3,5-7H2
InChIKeySFFBMLYCDSVPLH-UHFFFAOYSA-N
MW214.35 g/mol
LogP2.72
Rot. Bonds1

About 4-(1,3-dithian-2-yl)cyclohex-2-en-1-one

4-(1,3-dithian-2-yl)cyclohex-2-en-1-one (PubChem CID 12717555) has the molecular formula C10H14OS2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 4-(1,3-dithian-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-(1,3-dithian-2-yl)cyclohex-2-en-1-one
PubChem CID12717555
Molecular FormulaC10H14OS2
Molecular Weight214.35 g/mol
Exact Mass214.05
IUPAC Name4-(1,3-dithian-2-yl)cyclohex-2-en-1-one
SMILESO=C1C=CC(C2SCCCS2)CC1
InChIInChI=1S/C10H14OS2/c11-9-4-2-8(3-5-9)10-12-6-1-7-13-10/h2,4,8,10H,1,3,5-7H2
InChIKeySFFBMLYCDSVPLH-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-(1,3-dithian-2-yl)cyclopent-2-en-1-one
CID 10726728
4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohex-2-en-1-one
CID 155930758
(4aS,8aS)-1,3,4,4a,8,8a-hexahydronaphthalene-2,7-dione
CID 101092885
(1R,7S)-8,8-dimethylbicyclo[5.1.0]oct-2-en-4-one
CID 12835791
4-methylcyclooct-2-en-1-one
CID 91000254
4-(hydroxymethyl)cyclohex-2-en-1-one
CID 24973928
(2E)-13-azabicyclo[10.1.0]trideca-2,12-dien-4-one
CID 23258024
3-(1,3-dithian-2-yl)cyclohex-2-en-1-one
CID 14710646
(2E)-15-azabicyclo[12.1.0]pentadeca-2,14-dien-4-one
CID 23258025
(4-oxocyclohex-2-en-1-yl) thiocyanate
CID 11457791
(4S)-4-prop-2-enylcyclohex-2-en-1-one
CID 93148193
7-(1,3-dithian-2-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 71324930

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithian-2-yl)cyclohex-2-en-1-one?
The IUPAC name of 4-(1,3-dithian-2-yl)cyclohex-2-en-1-one (CID 12717555) is 4-(1,3-dithian-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 4-(1,3-dithian-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for 4-(1,3-dithian-2-yl)cyclohex-2-en-1-one is O=C1C=CC(C2SCCCS2)CC1.
What is the InChIKey of 4-(1,3-dithian-2-yl)cyclohex-2-en-1-one?
The InChIKey is SFFBMLYCDSVPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS2/c11-9-4-2-8(3-5-9)10-12-6-1-7-13-10/h2,4,8,10H,1,3,5-7H2.
What are the key properties of 4-(1,3-dithian-2-yl)cyclohex-2-en-1-one?
4-(1,3-dithian-2-yl)cyclohex-2-en-1-one has a molecular weight of 214.35 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithian-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 12717555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).