3-(5-ethyl-2-phenyl-1,3-dithian-2-yl)cyclohexan-1-one

C18H24OS2 — CID 135013509

IUPAC3-(5-ethyl-2-phenyl-1,3-dithian-2-yl)cyclohexan-1-one
SMILESCCC1CSC(c2ccccc2)(C2CCCC(=O)C2)SC1
InChIInChI=1S/C18H24OS2/c1-2-14-12-20-18(21-13-14,15-7-4-3-5-8-15)16-9-6-10-17(19)11-16/h3-5,7-8,14,16H,2,6,9-13H2,1H3
InChIKeyBPRDLGKSXFGYJV-UHFFFAOYSA-N
MW320.52 g/mol
LogP5.10
Rot. Bonds3

About 3-(5-ethyl-2-phenyl-1,3-dithian-2-yl)cyclohexan-1-one

3-(5-ethyl-2-phenyl-1,3-dithian-2-yl)cyclohexan-1-one (PubChem CID 135013509) has the molecular formula C18H24OS2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 3-(5-ethyl-2-phenyl-1,3-dithian-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(5-ethyl-2-phenyl-1,3-dithian-2-yl)cyclohexan-1-one
PubChem CID135013509
Molecular FormulaC18H24OS2
Molecular Weight320.52 g/mol
Exact Mass320.13
IUPAC Name3-(5-ethyl-2-phenyl-1,3-dithian-2-yl)cyclohexan-1-one
SMILESCCC1CSC(c2ccccc2)(C2CCCC(=O)C2)SC1
InChIInChI=1S/C18H24OS2/c1-2-14-12-20-18(21-13-14,15-7-4-3-5-8-15)16-9-6-10-17(19)11-16/h3-5,7-8,14,16H,2,6,9-13H2,1H3
InChIKeyBPRDLGKSXFGYJV-UHFFFAOYSA-N
XLogP5.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-phenylcyclohexan-1-one
CID 11041212
(1S,5S)-1-phenylbicyclo[3.1.0]hexan-3-one
CID 135055522
(1R,5R)-1-phenylbicyclo[3.1.0]hexan-3-one
CID 102073453
3-ethylcyclononan-1-one
CID 70178778
(4R)-4-methyl-4-[(1S)-3-oxocyclohexyl]-2-phenyl-1,3-oxazol-5-one
CID 132578233
4-ethylcycloheptan-1-one
CID 15698158
3,4-diphenylcycloheptan-1-one;ethane
CID 123156806
3-ethyl-3-phenylcyclohexan-1-one
CID 135001178
6-ethylcyclodecan-1-one
CID 18176981
bis(3-ethylcyclopentan-1-one);methane
CID 159745334
2-[2-(3-oxocyclohexyl)phenyl]acetic acid
CID 115038843
(4R)-4-benzyl-2-(4-methylphenyl)-4-[(1S)-3-oxocyclohexyl]-1,3-oxazol-5-one
CID 132578232

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-2-phenyl-1,3-dithian-2-yl)cyclohexan-1-one?
The IUPAC name of 3-(5-ethyl-2-phenyl-1,3-dithian-2-yl)cyclohexan-1-one (CID 135013509) is 3-(5-ethyl-2-phenyl-1,3-dithian-2-yl)cyclohexan-1-one.
What is the SMILES notation for 3-(5-ethyl-2-phenyl-1,3-dithian-2-yl)cyclohexan-1-one?
The canonical SMILES for 3-(5-ethyl-2-phenyl-1,3-dithian-2-yl)cyclohexan-1-one is CCC1CSC(c2ccccc2)(C2CCCC(=O)C2)SC1.
What is the InChIKey of 3-(5-ethyl-2-phenyl-1,3-dithian-2-yl)cyclohexan-1-one?
The InChIKey is BPRDLGKSXFGYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24OS2/c1-2-14-12-20-18(21-13-14,15-7-4-3-5-8-15)16-9-6-10-17(19)11-16/h3-5,7-8,14,16H,2,6,9-13H2,1H3.
What are the key properties of 3-(5-ethyl-2-phenyl-1,3-dithian-2-yl)cyclohexan-1-one?
3-(5-ethyl-2-phenyl-1,3-dithian-2-yl)cyclohexan-1-one has a molecular weight of 320.52 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-2-phenyl-1,3-dithian-2-yl)cyclohexan-1-one is sourced from PubChem (CID 135013509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).