3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one

C22H28O2S — CID 10737002

IUPAC3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one
SMILESC=C/C(=C\CCC1CCC(OCC(C)C)=CC1=O)Sc1ccccc1
InChIInChI=1S/C22H28O2S/c1-4-20(25-21-10-6-5-7-11-21)12-8-9-18-13-14-19(15-22(18)23)24-16-17(2)3/h4-7,10-12,15,17-18H,1,8-9,13-14,16H2,2-3H3/b20-12+
InChIKeyPSNHWARWAXVLLS-UDWIEESQSA-N
MW356.53 g/mol
LogP6.16
Rot. Bonds9

About 3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one

3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one (PubChem CID 10737002) has the molecular formula C22H28O2S and a molecular weight of 356.53 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one
PubChem CID10737002
Molecular FormulaC22H28O2S
Molecular Weight356.53 g/mol
Exact Mass356.18
IUPAC Name3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one
SMILESC=C/C(=C\CCC1CCC(OCC(C)C)=CC1=O)Sc1ccccc1
InChIInChI=1S/C22H28O2S/c1-4-20(25-21-10-6-5-7-11-21)12-8-9-18-13-14-19(15-22(18)23)24-16-17(2)3/h4-7,10-12,15,17-18H,1,8-9,13-14,16H2,2-3H3/b20-12+
InChIKeyPSNHWARWAXVLLS-UDWIEESQSA-N
XLogP6.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.53
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-Hydroxy-5,5-dimethyl-2-(phenylthio)cyclohex-2-en-1-one
CID 2729649
2-Ethyl-4-(2-hydroxyethoxymethyl)-3-phenylsulfanyl-5-thioxo-cyclohex-2-en-1-one
CID 3008242
6-(Methoxymethyl)-4-methyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008247
4-Methyl-5-phenylsulfanyl-6-(propoxymethyl)cyclohex-4-ene-1,3-dione
CID 3008248
6-(Butoxymethyl)-4-methyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008249
3-(3,5-Dimethylphenyl)sulfanyl-4-(ethoxymethyl)-2-ethyl-5-thioxo-cyclohex-2-en-1-one
CID 3008251
4-(Cyclohexylmethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-thioxo-cyclohex-2-en-1-one
CID 3008254
2-Ethyl-4-(phenethyloxymethyl)-3-phenylsulfanyl-5-thioxo-cyclohex-2-en-1-one
CID 3008259
4-(Ethoxymethyl)-2-isopropyl-3-phenylsulfanyl-5-thioxo-cyclohex-2-en-1-one
CID 3008260
2-Cyclopropyl-4-(ethoxymethyl)-3-phenylsulfanyl-5-thioxo-cyclohex-2-en-1-one
CID 3008262
4-Ethyl-6-(isopropoxymethyl)-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008263
6-(Cyclohexoxymethyl)-4-ethyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008264

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one?
The IUPAC name of 3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one (CID 10737002) is 3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one is C=C/C(=C\CCC1CCC(OCC(C)C)=CC1=O)Sc1ccccc1.
What is the InChIKey of 3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one?
The InChIKey is PSNHWARWAXVLLS-UDWIEESQSA-N. The full InChI is InChI=1S/C22H28O2S/c1-4-20(25-21-10-6-5-7-11-21)12-8-9-18-13-14-19(15-22(18)23)24-16-17(2)3/h4-7,10-12,15,17-18H,1,8-9,13-14,16H2,2-3H3/b20-12+.
What are the key properties of 3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one?
3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one has a molecular weight of 356.53 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-one is sourced from PubChem (CID 10737002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).