6-(2-hydroxyethoxymethyl)-5-(3-iodophenyl)sulfanyl-4-methylcyclohex-4-ene-1,3-dione

C16H17IO4S — CID 3008229

IUPAC6-(2-hydroxyethoxymethyl)-5-(3-iodophenyl)sulfanyl-4-methylcyclohex-4-ene-1,3-dione
SMILESCC1=C(Sc2cccc(I)c2)C(COCCO)C(=O)CC1=O
InChIInChI=1S/C16H17IO4S/c1-10-14(19)8-15(20)13(9-21-6-5-18)16(10)22-12-4-2-3-11(17)7-12/h2-4,7,13,18H,5-6,8-9H2,1H3
InChIKeyOTOWCWPYMFMGHI-UHFFFAOYSA-N
MW432.28 g/mol
LogP2.82
Rot. Bonds6

About 6-(2-hydroxyethoxymethyl)-5-(3-iodophenyl)sulfanyl-4-methylcyclohex-4-ene-1,3-dione

6-(2-hydroxyethoxymethyl)-5-(3-iodophenyl)sulfanyl-4-methylcyclohex-4-ene-1,3-dione (PubChem CID 3008229) has the molecular formula C16H17IO4S and a molecular weight of 432.28 g/mol. Its IUPAC name is 6-(2-hydroxyethoxymethyl)-5-(3-iodophenyl)sulfanyl-4-methylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name6-(2-hydroxyethoxymethyl)-5-(3-iodophenyl)sulfanyl-4-methylcyclohex-4-ene-1,3-dione
PubChem CID3008229
Molecular FormulaC16H17IO4S
Molecular Weight432.28 g/mol
Exact Mass431.99
IUPAC Name6-(2-hydroxyethoxymethyl)-5-(3-iodophenyl)sulfanyl-4-methylcyclohex-4-ene-1,3-dione
SMILESCC1=C(Sc2cccc(I)c2)C(COCCO)C(=O)CC1=O
InChIInChI=1S/C16H17IO4S/c1-10-14(19)8-15(20)13(9-21-6-5-18)16(10)22-12-4-2-3-11(17)7-12/h2-4,7,13,18H,5-6,8-9H2,1H3
InChIKeyOTOWCWPYMFMGHI-UHFFFAOYSA-N
XLogP2.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.28
LogP ≤ 52.82
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': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethoxymethyl)-5-(3-iodophenyl)sulfanyl-4-methylcyclohex-4-ene-1,3-dione?
The IUPAC name of 6-(2-hydroxyethoxymethyl)-5-(3-iodophenyl)sulfanyl-4-methylcyclohex-4-ene-1,3-dione (CID 3008229) is 6-(2-hydroxyethoxymethyl)-5-(3-iodophenyl)sulfanyl-4-methylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 6-(2-hydroxyethoxymethyl)-5-(3-iodophenyl)sulfanyl-4-methylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 6-(2-hydroxyethoxymethyl)-5-(3-iodophenyl)sulfanyl-4-methylcyclohex-4-ene-1,3-dione is CC1=C(Sc2cccc(I)c2)C(COCCO)C(=O)CC1=O.
What is the InChIKey of 6-(2-hydroxyethoxymethyl)-5-(3-iodophenyl)sulfanyl-4-methylcyclohex-4-ene-1,3-dione?
The InChIKey is OTOWCWPYMFMGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IO4S/c1-10-14(19)8-15(20)13(9-21-6-5-18)16(10)22-12-4-2-3-11(17)7-12/h2-4,7,13,18H,5-6,8-9H2,1H3.
What are the key properties of 6-(2-hydroxyethoxymethyl)-5-(3-iodophenyl)sulfanyl-4-methylcyclohex-4-ene-1,3-dione?
6-(2-hydroxyethoxymethyl)-5-(3-iodophenyl)sulfanyl-4-methylcyclohex-4-ene-1,3-dione has a molecular weight of 432.28 g/mol, XLogP of 2.82, 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-(3-iodophenyl)sulfanyl-4-methylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).