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

C17H20O3S — CID 10804471

IUPAC6-[2-(1,3-dioxolan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one
SMILESO=C1C(Sc2ccccc2)=CCCC1CCC1OCCO1
InChIInChI=1S/C17H20O3S/c18-17-13(9-10-16-19-11-12-20-16)5-4-8-15(17)21-14-6-2-1-3-7-14/h1-3,6-8,13,16H,4-5,9-12H2
InChIKeyZNCRKHSJLZEMRV-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.79
Rot. Bonds5

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

6-[2-(1,3-dioxolan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one (PubChem CID 10804471) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is 6-[2-(1,3-dioxolan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-[2-(1,3-dioxolan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one
PubChem CID10804471
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name6-[2-(1,3-dioxolan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one
SMILESO=C1C(Sc2ccccc2)=CCCC1CCC1OCCO1
InChIInChI=1S/C17H20O3S/c18-17-13(9-10-16-19-11-12-20-16)5-4-8-15(17)21-14-6-2-1-3-7-14/h1-3,6-8,13,16H,4-5,9-12H2
InChIKeyZNCRKHSJLZEMRV-UHFFFAOYSA-N
XLogP3.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(2-Phenylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 394586
S-phenyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-fluorobutanethioate
CID 143726041
2-(Benzenesulfinyl)-6-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one
CID 10805652
6-(Phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one
CID 14616956
(E,6R)-9-(benzenesulfonyl)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 71578776
2-[2-(1,3-Dioxan-2-yl)ethyl]-3-phenylsulfanylcyclohex-2-en-1-one
CID 134932974
(E,6R)-9-(benzenesulfonyl)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 135034396
3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one
CID 10737002
6-[2-(1,3-Dioxolan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one
CID 10740537
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
2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohex-2-en-1-one
CID 11723424

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,3-dioxolan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one?
The IUPAC name of 6-[2-(1,3-dioxolan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one (CID 10804471) is 6-[2-(1,3-dioxolan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one.
What is the SMILES notation for 6-[2-(1,3-dioxolan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one?
The canonical SMILES for 6-[2-(1,3-dioxolan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one is O=C1C(Sc2ccccc2)=CCCC1CCC1OCCO1.
What is the InChIKey of 6-[2-(1,3-dioxolan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one?
The InChIKey is ZNCRKHSJLZEMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S/c18-17-13(9-10-16-19-11-12-20-16)5-4-8-15(17)21-14-6-2-1-3-7-14/h1-3,6-8,13,16H,4-5,9-12H2.
What are the key properties of 6-[2-(1,3-dioxolan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one?
6-[2-(1,3-dioxolan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one has a molecular weight of 304.41 g/mol, XLogP of 3.79, 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-dioxolan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 10804471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).