(5R)-5-(4-methoxyphenyl)-3-phenoxathiin-4-ylcyclohex-2-en-1-one

C25H20O3S — CID 42628141

IUPAC(5R)-5-(4-methoxyphenyl)-3-phenoxathiin-4-ylcyclohex-2-en-1-one
SMILESCOc1ccc([C@H]2CC(=O)C=C(c3cccc4c3Oc3ccccc3S4)C2)cc1
InChIInChI=1S/C25H20O3S/c1-27-20-11-9-16(10-12-20)17-13-18(15-19(26)14-17)21-5-4-8-24-25(21)28-22-6-2-3-7-23(22)29-24/h2-12,15,17H,13-14H2,1H3/t17-/m1/s1
InChIKeyBIIIQELVVFJDTC-QGZVFWFLSA-N
MW400.50 g/mol
LogP6.48
Rot. Bonds3

About (5R)-5-(4-methoxyphenyl)-3-phenoxathiin-4-ylcyclohex-2-en-1-one

(5R)-5-(4-methoxyphenyl)-3-phenoxathiin-4-ylcyclohex-2-en-1-one (PubChem CID 42628141) has the molecular formula C25H20O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is (5R)-5-(4-methoxyphenyl)-3-phenoxathiin-4-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-5-(4-methoxyphenyl)-3-phenoxathiin-4-ylcyclohex-2-en-1-one
PubChem CID42628141
Molecular FormulaC25H20O3S
Molecular Weight400.50 g/mol
Exact Mass400.11
IUPAC Name(5R)-5-(4-methoxyphenyl)-3-phenoxathiin-4-ylcyclohex-2-en-1-one
SMILESCOc1ccc([C@H]2CC(=O)C=C(c3cccc4c3Oc3ccccc3S4)C2)cc1
InChIInChI=1S/C25H20O3S/c1-27-20-11-9-16(10-12-20)17-13-18(15-19(26)14-17)21-5-4-8-24-25(21)28-22-6-2-3-7-23(22)29-24/h2-12,15,17H,13-14H2,1H3/t17-/m1/s1
InChIKeyBIIIQELVVFJDTC-QGZVFWFLSA-N
XLogP6.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-methoxyphenyl)-3-phenoxathiin-4-ylcyclohex-2-en-1-one?
The IUPAC name of (5R)-5-(4-methoxyphenyl)-3-phenoxathiin-4-ylcyclohex-2-en-1-one (CID 42628141) is (5R)-5-(4-methoxyphenyl)-3-phenoxathiin-4-ylcyclohex-2-en-1-one.
What is the SMILES notation for (5R)-5-(4-methoxyphenyl)-3-phenoxathiin-4-ylcyclohex-2-en-1-one?
The canonical SMILES for (5R)-5-(4-methoxyphenyl)-3-phenoxathiin-4-ylcyclohex-2-en-1-one is COc1ccc([C@H]2CC(=O)C=C(c3cccc4c3Oc3ccccc3S4)C2)cc1.
What is the InChIKey of (5R)-5-(4-methoxyphenyl)-3-phenoxathiin-4-ylcyclohex-2-en-1-one?
The InChIKey is BIIIQELVVFJDTC-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H20O3S/c1-27-20-11-9-16(10-12-20)17-13-18(15-19(26)14-17)21-5-4-8-24-25(21)28-22-6-2-3-7-23(22)29-24/h2-12,15,17H,13-14H2,1H3/t17-/m1/s1.
What are the key properties of (5R)-5-(4-methoxyphenyl)-3-phenoxathiin-4-ylcyclohex-2-en-1-one?
(5R)-5-(4-methoxyphenyl)-3-phenoxathiin-4-ylcyclohex-2-en-1-one has a molecular weight of 400.50 g/mol, XLogP of 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-methoxyphenyl)-3-phenoxathiin-4-ylcyclohex-2-en-1-one is sourced from PubChem (CID 42628141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).