2-(3,4-dimethoxyphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one

C20H20O4S — CID 118708908

IUPAC2-(3,4-dimethoxyphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCOc1ccc(SC2=C(O)CC(c3ccccc3)CC2=O)cc1OC
InChIInChI=1S/C20H20O4S/c1-23-18-9-8-15(12-19(18)24-2)25-20-16(21)10-14(11-17(20)22)13-6-4-3-5-7-13/h3-9,12,14,21H,10-11H2,1-2H3
InChIKeyFQHJYMJDKAIMJY-UHFFFAOYSA-N
MW356.44 g/mol
LogP4.71
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-(3,4-dimethoxyphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 118708908) has the molecular formula C20H20O4S and a molecular weight of 356.44 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID118708908
Molecular FormulaC20H20O4S
Molecular Weight356.44 g/mol
Exact Mass356.11
IUPAC Name2-(3,4-dimethoxyphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCOc1ccc(SC2=C(O)CC(c3ccccc3)CC2=O)cc1OC
InChIInChI=1S/C20H20O4S/c1-23-18-9-8-15(12-19(18)24-2)25-20-16(21)10-14(11-17(20)22)13-6-4-3-5-7-13/h3-9,12,14,21H,10-11H2,1-2H3
InChIKeyFQHJYMJDKAIMJY-UHFFFAOYSA-N
XLogP4.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 118708908) is 2-(3,4-dimethoxyphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one is COc1ccc(SC2=C(O)CC(c3ccccc3)CC2=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is FQHJYMJDKAIMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4S/c1-23-18-9-8-15(12-19(18)24-2)25-20-16(21)10-14(11-17(20)22)13-6-4-3-5-7-13/h3-9,12,14,21H,10-11H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-(3,4-dimethoxyphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 356.44 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 118708908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).