3-hydroxy-5-(2-propylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one

C21H30O2S — CID 59400625

IUPAC3-hydroxy-5-(2-propylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
SMILESCCCSC(C)CC1CC(=O)C(c2c(C)cc(C)cc2C)=C(O)C1
InChIInChI=1S/C21H30O2S/c1-6-7-24-16(5)10-17-11-18(22)21(19(23)12-17)20-14(3)8-13(2)9-15(20)4/h8-9,16-17,22H,6-7,10-12H2,1-5H3
InChIKeyCQIWAZPSVGQQOS-UHFFFAOYSA-N
MW346.54 g/mol
LogP5.78
Rot. Bonds6

About 3-hydroxy-5-(2-propylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one

3-hydroxy-5-(2-propylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one (PubChem CID 59400625) has the molecular formula C21H30O2S and a molecular weight of 346.54 g/mol. Its IUPAC name is 3-hydroxy-5-(2-propylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-(2-propylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
PubChem CID59400625
Molecular FormulaC21H30O2S
Molecular Weight346.54 g/mol
Exact Mass346.20
IUPAC Name3-hydroxy-5-(2-propylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
SMILESCCCSC(C)CC1CC(=O)C(c2c(C)cc(C)cc2C)=C(O)C1
InChIInChI=1S/C21H30O2S/c1-6-7-24-16(5)10-17-11-18(22)21(19(23)12-17)20-14(3)8-13(2)9-15(20)4/h8-9,16-17,22H,6-7,10-12H2,1-5H3
InChIKeyCQIWAZPSVGQQOS-UHFFFAOYSA-N
XLogP5.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.54
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(2-propylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-(2-propylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one (CID 59400625) is 3-hydroxy-5-(2-propylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-(2-propylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-(2-propylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one is CCCSC(C)CC1CC(=O)C(c2c(C)cc(C)cc2C)=C(O)C1.
What is the InChIKey of 3-hydroxy-5-(2-propylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The InChIKey is CQIWAZPSVGQQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2S/c1-6-7-24-16(5)10-17-11-18(22)21(19(23)12-17)20-14(3)8-13(2)9-15(20)4/h8-9,16-17,22H,6-7,10-12H2,1-5H3.
What are the key properties of 3-hydroxy-5-(2-propylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
3-hydroxy-5-(2-propylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one has a molecular weight of 346.54 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(2-propylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 59400625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).