3-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one

C20H20O3S — CID 118708962

IUPAC3-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one
SMILESCOc1ccc(CSC2=C(O)CC(c3ccccc3)CC2=O)cc1
InChIInChI=1S/C20H20O3S/c1-23-17-9-7-14(8-10-17)13-24-20-18(21)11-16(12-19(20)22)15-5-3-2-4-6-15/h2-10,16,21H,11-13H2,1H3
InChIKeyJARCILOJWCANAG-UHFFFAOYSA-N
MW340.44 g/mol
LogP4.84
Rot. Bonds5

About 3-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one

3-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one (PubChem CID 118708962) has the molecular formula C20H20O3S and a molecular weight of 340.44 g/mol. Its IUPAC name is 3-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one
PubChem CID118708962
Molecular FormulaC20H20O3S
Molecular Weight340.44 g/mol
Exact Mass340.11
IUPAC Name3-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one
SMILESCOc1ccc(CSC2=C(O)CC(c3ccccc3)CC2=O)cc1
InChIInChI=1S/C20H20O3S/c1-23-17-9-7-14(8-10-17)13-24-20-18(21)11-16(12-19(20)22)15-5-3-2-4-6-15/h2-10,16,21H,11-13H2,1H3
InChIKeyJARCILOJWCANAG-UHFFFAOYSA-N
XLogP4.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one (CID 118708962) is 3-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one is COc1ccc(CSC2=C(O)CC(c3ccccc3)CC2=O)cc1.
What is the InChIKey of 3-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one?
The InChIKey is JARCILOJWCANAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3S/c1-23-17-9-7-14(8-10-17)13-24-20-18(21)11-16(12-19(20)22)15-5-3-2-4-6-15/h2-10,16,21H,11-13H2,1H3.
What are the key properties of 3-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one has a molecular weight of 340.44 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 118708962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).