[1-(3-oxocyclohexen-1-yl)-3-phenylsulfanylpropyl] acetate

C17H20O3S — CID 10380327

IUPAC[1-(3-oxocyclohexen-1-yl)-3-phenylsulfanylpropyl] acetate
SMILESCC(=O)OC(CCSc1ccccc1)C1=CC(=O)CCC1
InChIInChI=1S/C17H20O3S/c1-13(18)20-17(14-6-5-7-15(19)12-14)10-11-21-16-8-3-2-4-9-16/h2-4,8-9,12,17H,5-7,10-11H2,1H3
InChIKeyYQBWSAZHKJBCKA-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.78
Rot. Bonds6

About [1-(3-oxocyclohexen-1-yl)-3-phenylsulfanylpropyl] acetate

[1-(3-oxocyclohexen-1-yl)-3-phenylsulfanylpropyl] acetate (PubChem CID 10380327) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is [1-(3-oxocyclohexen-1-yl)-3-phenylsulfanylpropyl] acetate.

Molecular Properties

Compound Name[1-(3-oxocyclohexen-1-yl)-3-phenylsulfanylpropyl] acetate
PubChem CID10380327
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name[1-(3-oxocyclohexen-1-yl)-3-phenylsulfanylpropyl] acetate
SMILESCC(=O)OC(CCSc1ccccc1)C1=CC(=O)CCC1
InChIInChI=1S/C17H20O3S/c1-13(18)20-17(14-6-5-7-15(19)12-14)10-11-21-16-8-3-2-4-9-16/h2-4,8-9,12,17H,5-7,10-11H2,1H3
InChIKeyYQBWSAZHKJBCKA-UHFFFAOYSA-N
XLogP3.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
methyl (Z)-4-(3-oxocyclohexyl)-3-phenylsulfanylbut-2-enoate
CID 13699480
Methyl 7-[2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-oxocyclopenten-1-yl]heptanoate
CID 53807711
2-(4-Fluoro-phenylsulfanyl)octanoic acid ethyl ester
CID 53829634
Ethyl 8-(4-fluorophenyl)sulfanyloctanoate
CID 54293638
Ethyl 2-(2-fluorophenyl)sulfanyloctanoate
CID 70114484
Propan-2-yl 10-hydroxy-11-phenylsulfanylundecanoate
CID 10736745
Ethyl 11-phenylsulfanylundecanoate
CID 15652188
methyl 3-ethyl-6-(phenylsulfanylmethyl)-2-propyl-2H-pyran-5-carboxylate
CID 56641002
(4S,5S,7E,10S)-5,9,9-trimethyl-4-phenylsulfanyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione
CID 57326845
[2-[2-(Benzenesulfonyl)ethyl]cyclohex-2-en-1-yl] butanoate
CID 101805319
10-Hydroxy-11-phenylmercapto-undecansauremethylester
CID 129628299

Frequently Asked Questions

What is the IUPAC name of [1-(3-oxocyclohexen-1-yl)-3-phenylsulfanylpropyl] acetate?
The IUPAC name of [1-(3-oxocyclohexen-1-yl)-3-phenylsulfanylpropyl] acetate (CID 10380327) is [1-(3-oxocyclohexen-1-yl)-3-phenylsulfanylpropyl] acetate.
What is the SMILES notation for [1-(3-oxocyclohexen-1-yl)-3-phenylsulfanylpropyl] acetate?
The canonical SMILES for [1-(3-oxocyclohexen-1-yl)-3-phenylsulfanylpropyl] acetate is CC(=O)OC(CCSc1ccccc1)C1=CC(=O)CCC1.
What is the InChIKey of [1-(3-oxocyclohexen-1-yl)-3-phenylsulfanylpropyl] acetate?
The InChIKey is YQBWSAZHKJBCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S/c1-13(18)20-17(14-6-5-7-15(19)12-14)10-11-21-16-8-3-2-4-9-16/h2-4,8-9,12,17H,5-7,10-11H2,1H3.
What are the key properties of [1-(3-oxocyclohexen-1-yl)-3-phenylsulfanylpropyl] acetate?
[1-(3-oxocyclohexen-1-yl)-3-phenylsulfanylpropyl] acetate has a molecular weight of 304.41 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-oxocyclohexen-1-yl)-3-phenylsulfanylpropyl] acetate is sourced from PubChem (CID 10380327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).