5-[hydroxy(thian-4-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one

C21H28O3S — CID 58481662

IUPAC5-[hydroxy(thian-4-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one
SMILESCOC1=C(c2c(C)cc(C)cc2C)C(=O)C(C(O)C2CCSCC2)C1
InChIInChI=1S/C21H28O3S/c1-12-9-13(2)18(14(3)10-12)19-17(24-4)11-16(21(19)23)20(22)15-5-7-25-8-6-15/h9-10,15-16,20,22H,5-8,11H2,1-4H3
InChIKeyULKXKOFCSNJTEO-UHFFFAOYSA-N
MW360.52 g/mol
LogP4.06
Rot. Bonds4

About 5-[hydroxy(thian-4-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one

5-[hydroxy(thian-4-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one (PubChem CID 58481662) has the molecular formula C21H28O3S and a molecular weight of 360.52 g/mol. Its IUPAC name is 5-[hydroxy(thian-4-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name5-[hydroxy(thian-4-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one
PubChem CID58481662
Molecular FormulaC21H28O3S
Molecular Weight360.52 g/mol
Exact Mass360.18
IUPAC Name5-[hydroxy(thian-4-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one
SMILESCOC1=C(c2c(C)cc(C)cc2C)C(=O)C(C(O)C2CCSCC2)C1
InChIInChI=1S/C21H28O3S/c1-12-9-13(2)18(14(3)10-12)19-17(24-4)11-16(21(19)23)20(22)15-5-7-25-8-6-15/h9-10,15-16,20,22H,5-8,11H2,1-4H3
InChIKeyULKXKOFCSNJTEO-UHFFFAOYSA-N
XLogP4.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[hydroxy(thian-4-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one?
The IUPAC name of 5-[hydroxy(thian-4-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one (CID 58481662) is 5-[hydroxy(thian-4-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one.
What is the SMILES notation for 5-[hydroxy(thian-4-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one?
The canonical SMILES for 5-[hydroxy(thian-4-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one is COC1=C(c2c(C)cc(C)cc2C)C(=O)C(C(O)C2CCSCC2)C1.
What is the InChIKey of 5-[hydroxy(thian-4-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one?
The InChIKey is ULKXKOFCSNJTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3S/c1-12-9-13(2)18(14(3)10-12)19-17(24-4)11-16(21(19)23)20(22)15-5-7-25-8-6-15/h9-10,15-16,20,22H,5-8,11H2,1-4H3.
What are the key properties of 5-[hydroxy(thian-4-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one?
5-[hydroxy(thian-4-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one has a molecular weight of 360.52 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[hydroxy(thian-4-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one is sourced from PubChem (CID 58481662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).