4-ethenyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione

C17H18O4S — CID 3008221

IUPAC4-ethenyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESC=CC1=C(Sc2ccccc2)C(COCCO)C(=O)CC1=O
InChIInChI=1S/C17H18O4S/c1-2-13-15(19)10-16(20)14(11-21-9-8-18)17(13)22-12-6-4-3-5-7-12/h2-7,14,18H,1,8-11H2
InChIKeyJPVWBORQIZETET-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.39
Rot. Bonds7

About 4-ethenyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione

4-ethenyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione (PubChem CID 3008221) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is 4-ethenyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name4-ethenyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
PubChem CID3008221
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name4-ethenyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESC=CC1=C(Sc2ccccc2)C(COCCO)C(=O)CC1=O
InChIInChI=1S/C17H18O4S/c1-2-13-15(19)10-16(20)14(11-21-9-8-18)17(13)22-12-6-4-3-5-7-12/h2-7,14,18H,1,8-11H2
InChIKeyJPVWBORQIZETET-UHFFFAOYSA-N
XLogP2.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The IUPAC name of 4-ethenyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione (CID 3008221) is 4-ethenyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 4-ethenyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 4-ethenyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione is C=CC1=C(Sc2ccccc2)C(COCCO)C(=O)CC1=O.
What is the InChIKey of 4-ethenyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The InChIKey is JPVWBORQIZETET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-2-13-15(19)10-16(20)14(11-21-9-8-18)17(13)22-12-6-4-3-5-7-12/h2-7,14,18H,1,8-11H2.
What are the key properties of 4-ethenyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
4-ethenyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione has a molecular weight of 318.39 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).