6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-1-ynylcyclohex-4-ene-1,3-dione

C18H18O4S — CID 3008218

IUPAC6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-1-ynylcyclohex-4-ene-1,3-dione
SMILESCC#CC1=C(Sc2ccccc2)C(COCCO)C(=O)CC1=O
InChIInChI=1S/C18H18O4S/c1-2-6-14-16(20)11-17(21)15(12-22-10-9-19)18(14)23-13-7-4-3-5-8-13/h3-5,7-8,15,19H,9-12H2,1H3
InChIKeyGXEHMMWFZFYIAZ-UHFFFAOYSA-N
MW330.40 g/mol
LogP2.22
Rot. Bonds6

About 6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-1-ynylcyclohex-4-ene-1,3-dione

6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-1-ynylcyclohex-4-ene-1,3-dione (PubChem CID 3008218) has the molecular formula C18H18O4S and a molecular weight of 330.40 g/mol. Its IUPAC name is 6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-1-ynylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-1-ynylcyclohex-4-ene-1,3-dione
PubChem CID3008218
Molecular FormulaC18H18O4S
Molecular Weight330.40 g/mol
Exact Mass330.09
IUPAC Name6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-1-ynylcyclohex-4-ene-1,3-dione
SMILESCC#CC1=C(Sc2ccccc2)C(COCCO)C(=O)CC1=O
InChIInChI=1S/C18H18O4S/c1-2-6-14-16(20)11-17(21)15(12-22-10-9-19)18(14)23-13-7-4-3-5-8-13/h3-5,7-8,15,19H,9-12H2,1H3
InChIKeyGXEHMMWFZFYIAZ-UHFFFAOYSA-N
XLogP2.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 52.22
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-1-ynylcyclohex-4-ene-1,3-dione?
The IUPAC name of 6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-1-ynylcyclohex-4-ene-1,3-dione (CID 3008218) is 6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-1-ynylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-1-ynylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-1-ynylcyclohex-4-ene-1,3-dione is CC#CC1=C(Sc2ccccc2)C(COCCO)C(=O)CC1=O.
What is the InChIKey of 6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-1-ynylcyclohex-4-ene-1,3-dione?
The InChIKey is GXEHMMWFZFYIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4S/c1-2-6-14-16(20)11-17(21)15(12-22-10-9-19)18(14)23-13-7-4-3-5-8-13/h3-5,7-8,15,19H,9-12H2,1H3.
What are the key properties of 6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-1-ynylcyclohex-4-ene-1,3-dione?
6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-1-ynylcyclohex-4-ene-1,3-dione has a molecular weight of 330.40 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-1-ynylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).