6-[2-(1,3-dioxan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one

C18H22O3S — CID 10781835

IUPAC6-[2-(1,3-dioxan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one
SMILESO=C1C(Sc2ccccc2)=CCCC1CCC1OCCCO1
InChIInChI=1S/C18H22O3S/c19-18-14(10-11-17-20-12-5-13-21-17)6-4-9-16(18)22-15-7-2-1-3-8-15/h1-3,7-9,14,17H,4-6,10-13H2
InChIKeyZCKXRYVKMXMREP-UHFFFAOYSA-N
MW318.44 g/mol
LogP4.18
Rot. Bonds5

About 6-[2-(1,3-dioxan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one

6-[2-(1,3-dioxan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one (PubChem CID 10781835) has the molecular formula C18H22O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is 6-[2-(1,3-dioxan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-[2-(1,3-dioxan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one
PubChem CID10781835
Molecular FormulaC18H22O3S
Molecular Weight318.44 g/mol
Exact Mass318.13
IUPAC Name6-[2-(1,3-dioxan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one
SMILESO=C1C(Sc2ccccc2)=CCCC1CCC1OCCCO1
InChIInChI=1S/C18H22O3S/c19-18-14(10-11-17-20-12-5-13-21-17)6-4-9-16(18)22-15-7-2-1-3-8-15/h1-3,7-9,14,17H,4-6,10-13H2
InChIKeyZCKXRYVKMXMREP-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Benzenesulfinyl)-6-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one
CID 10805652
2-[2-(1,3-Dioxan-2-yl)ethyl]-3-phenylsulfanylcyclohex-2-en-1-one
CID 134932974
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
3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one
CID 10737002
2-(Benzenesulfinyl)-6-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one
CID 10759162
6-[2-(1,3-Dioxolan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one
CID 10804471
3-(2-methylpropoxy)-6-[(3Z)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one
CID 15396361

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,3-dioxan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one?
The IUPAC name of 6-[2-(1,3-dioxan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one (CID 10781835) is 6-[2-(1,3-dioxan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one.
What is the SMILES notation for 6-[2-(1,3-dioxan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one?
The canonical SMILES for 6-[2-(1,3-dioxan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one is O=C1C(Sc2ccccc2)=CCCC1CCC1OCCCO1.
What is the InChIKey of 6-[2-(1,3-dioxan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one?
The InChIKey is ZCKXRYVKMXMREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3S/c19-18-14(10-11-17-20-12-5-13-21-17)6-4-9-16(18)22-15-7-2-1-3-8-15/h1-3,7-9,14,17H,4-6,10-13H2.
What are the key properties of 6-[2-(1,3-dioxan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one?
6-[2-(1,3-dioxan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one has a molecular weight of 318.44 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1,3-dioxan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 10781835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).