2-[2-(1,3-dioxan-2-yl)ethyl]-3-phenylsulfanylcyclohex-2-en-1-one

C18H22O3S — CID 134932974

IUPAC2-[2-(1,3-dioxan-2-yl)ethyl]-3-phenylsulfanylcyclohex-2-en-1-one
SMILESO=C1CCCC(Sc2ccccc2)=C1CCC1OCCCO1
InChIInChI=1S/C18H22O3S/c19-16-8-4-9-17(22-14-6-2-1-3-7-14)15(16)10-11-18-20-12-5-13-21-18/h1-3,6-7,18H,4-5,8-13H2
InChIKeyOCDKMIGPFNYIHC-UHFFFAOYSA-N
MW318.44 g/mol
LogP4.33
Rot. Bonds5

About 2-[2-(1,3-dioxan-2-yl)ethyl]-3-phenylsulfanylcyclohex-2-en-1-one

2-[2-(1,3-dioxan-2-yl)ethyl]-3-phenylsulfanylcyclohex-2-en-1-one (PubChem CID 134932974) has the molecular formula C18H22O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-[2-(1,3-dioxan-2-yl)ethyl]-3-phenylsulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[2-(1,3-dioxan-2-yl)ethyl]-3-phenylsulfanylcyclohex-2-en-1-one
PubChem CID134932974
Molecular FormulaC18H22O3S
Molecular Weight318.44 g/mol
Exact Mass318.13
IUPAC Name2-[2-(1,3-dioxan-2-yl)ethyl]-3-phenylsulfanylcyclohex-2-en-1-one
SMILESO=C1CCCC(Sc2ccccc2)=C1CCC1OCCCO1
InChIInChI=1S/C18H22O3S/c19-16-8-4-9-17(22-14-6-2-1-3-7-14)15(16)10-11-18-20-12-5-13-21-18/h1-3,6-7,18H,4-5,8-13H2
InChIKeyOCDKMIGPFNYIHC-UHFFFAOYSA-N
XLogP4.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(1,3-Dioxan-2-yl)-1-phenylsulfanylpropyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 10384923
6-[2-(1,3-Dioxan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one
CID 10670218
2-(Benzenesulfinyl)-6-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one
CID 10759162
6-[2-(1,3-Dioxan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one
CID 10781835
6-[2-(1,3-Dioxolan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one
CID 10804471
1-(1,3-Dioxan-2-yl)-5-phenylsulfanylpentan-3-one
CID 13693850

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxan-2-yl)ethyl]-3-phenylsulfanylcyclohex-2-en-1-one?
The IUPAC name of 2-[2-(1,3-dioxan-2-yl)ethyl]-3-phenylsulfanylcyclohex-2-en-1-one (CID 134932974) is 2-[2-(1,3-dioxan-2-yl)ethyl]-3-phenylsulfanylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[2-(1,3-dioxan-2-yl)ethyl]-3-phenylsulfanylcyclohex-2-en-1-one?
The canonical SMILES for 2-[2-(1,3-dioxan-2-yl)ethyl]-3-phenylsulfanylcyclohex-2-en-1-one is O=C1CCCC(Sc2ccccc2)=C1CCC1OCCCO1.
What is the InChIKey of 2-[2-(1,3-dioxan-2-yl)ethyl]-3-phenylsulfanylcyclohex-2-en-1-one?
The InChIKey is OCDKMIGPFNYIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3S/c19-16-8-4-9-17(22-14-6-2-1-3-7-14)15(16)10-11-18-20-12-5-13-21-18/h1-3,6-7,18H,4-5,8-13H2.
What are the key properties of 2-[2-(1,3-dioxan-2-yl)ethyl]-3-phenylsulfanylcyclohex-2-en-1-one?
2-[2-(1,3-dioxan-2-yl)ethyl]-3-phenylsulfanylcyclohex-2-en-1-one has a molecular weight of 318.44 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxan-2-yl)ethyl]-3-phenylsulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 134932974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).