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

C15H15IO4S — CID 3008211

IUPAC6-(2-hydroxyethoxymethyl)-4-iodo-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESO=C1CC(=O)C(COCCO)C(Sc2ccccc2)=C1I
InChIInChI=1S/C15H15IO4S/c16-14-13(19)8-12(18)11(9-20-7-6-17)15(14)21-10-4-2-1-3-5-10/h1-5,11,17H,6-9H2
InChIKeyFVEDSAXEFCAOBK-UHFFFAOYSA-N
MW418.25 g/mol
LogP2.59
Rot. Bonds6

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

6-(2-hydroxyethoxymethyl)-4-iodo-5-phenylsulfanylcyclohex-4-ene-1,3-dione (PubChem CID 3008211) has the molecular formula C15H15IO4S and a molecular weight of 418.25 g/mol. Its IUPAC name is 6-(2-hydroxyethoxymethyl)-4-iodo-5-phenylsulfanylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name6-(2-hydroxyethoxymethyl)-4-iodo-5-phenylsulfanylcyclohex-4-ene-1,3-dione
PubChem CID3008211
Molecular FormulaC15H15IO4S
Molecular Weight418.25 g/mol
Exact Mass417.97
IUPAC Name6-(2-hydroxyethoxymethyl)-4-iodo-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESO=C1CC(=O)C(COCCO)C(Sc2ccccc2)=C1I
InChIInChI=1S/C15H15IO4S/c16-14-13(19)8-12(18)11(9-20-7-6-17)15(14)21-10-4-2-1-3-5-10/h1-5,11,17H,6-9H2
InChIKeyFVEDSAXEFCAOBK-UHFFFAOYSA-N
XLogP2.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethoxymethyl)-4-iodo-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The IUPAC name of 6-(2-hydroxyethoxymethyl)-4-iodo-5-phenylsulfanylcyclohex-4-ene-1,3-dione (CID 3008211) is 6-(2-hydroxyethoxymethyl)-4-iodo-5-phenylsulfanylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 6-(2-hydroxyethoxymethyl)-4-iodo-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 6-(2-hydroxyethoxymethyl)-4-iodo-5-phenylsulfanylcyclohex-4-ene-1,3-dione is O=C1CC(=O)C(COCCO)C(Sc2ccccc2)=C1I.
What is the InChIKey of 6-(2-hydroxyethoxymethyl)-4-iodo-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The InChIKey is FVEDSAXEFCAOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IO4S/c16-14-13(19)8-12(18)11(9-20-7-6-17)15(14)21-10-4-2-1-3-5-10/h1-5,11,17H,6-9H2.
What are the key properties of 6-(2-hydroxyethoxymethyl)-4-iodo-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
6-(2-hydroxyethoxymethyl)-4-iodo-5-phenylsulfanylcyclohex-4-ene-1,3-dione has a molecular weight of 418.25 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethoxymethyl)-4-iodo-5-phenylsulfanylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).