3-hydroxy-2-(2-hydroxyethylsulfanyl)-5-phenylcyclohex-2-en-1-one

C14H16O3S — CID 118708955

IUPAC3-hydroxy-2-(2-hydroxyethylsulfanyl)-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1SCCO
InChIInChI=1S/C14H16O3S/c15-6-7-18-14-12(16)8-11(9-13(14)17)10-4-2-1-3-5-10/h1-5,11,15-16H,6-9H2
InChIKeyHGKXSMOTDGVLMB-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.63
Rot. Bonds4

About 3-hydroxy-2-(2-hydroxyethylsulfanyl)-5-phenylcyclohex-2-en-1-one

3-hydroxy-2-(2-hydroxyethylsulfanyl)-5-phenylcyclohex-2-en-1-one (PubChem CID 118708955) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-hydroxy-2-(2-hydroxyethylsulfanyl)-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(2-hydroxyethylsulfanyl)-5-phenylcyclohex-2-en-1-one
PubChem CID118708955
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name3-hydroxy-2-(2-hydroxyethylsulfanyl)-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1SCCO
InChIInChI=1S/C14H16O3S/c15-6-7-18-14-12(16)8-11(9-13(14)17)10-4-2-1-3-5-10/h1-5,11,15-16H,6-9H2
InChIKeyHGKXSMOTDGVLMB-UHFFFAOYSA-N
XLogP2.63
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-hydroxyethylsulfanyl)-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(2-hydroxyethylsulfanyl)-5-phenylcyclohex-2-en-1-one (CID 118708955) is 3-hydroxy-2-(2-hydroxyethylsulfanyl)-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(2-hydroxyethylsulfanyl)-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-(2-hydroxyethylsulfanyl)-5-phenylcyclohex-2-en-1-one is O=C1CC(c2ccccc2)CC(O)=C1SCCO.
What is the InChIKey of 3-hydroxy-2-(2-hydroxyethylsulfanyl)-5-phenylcyclohex-2-en-1-one?
The InChIKey is HGKXSMOTDGVLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c15-6-7-18-14-12(16)8-11(9-13(14)17)10-4-2-1-3-5-10/h1-5,11,15-16H,6-9H2.
What are the key properties of 3-hydroxy-2-(2-hydroxyethylsulfanyl)-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-(2-hydroxyethylsulfanyl)-5-phenylcyclohex-2-en-1-one has a molecular weight of 264.35 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-hydroxyethylsulfanyl)-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 118708955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).