3-(1-cyclohexylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one

C22H26O3S — CID 54681347

IUPAC3-(1-cyclohexylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one
SMILESO=c1oc(-c2ccccc2)cc(O)c1C(CC1CC1)SC1CCCCC1
InChIInChI=1S/C22H26O3S/c23-18-14-19(16-7-3-1-4-8-16)25-22(24)21(18)20(13-15-11-12-15)26-17-9-5-2-6-10-17/h1,3-4,7-8,14-15,17,20,23H,2,5-6,9-13H2
InChIKeyPCJNLLQDVKADGI-UHFFFAOYSA-N
MW370.51 g/mol
LogP5.92
Rot. Bonds6

About 3-(1-cyclohexylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one

3-(1-cyclohexylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one (PubChem CID 54681347) has the molecular formula C22H26O3S and a molecular weight of 370.51 g/mol. Its IUPAC name is 3-(1-cyclohexylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one.

Molecular Properties

Compound Name3-(1-cyclohexylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one
PubChem CID54681347
Molecular FormulaC22H26O3S
Molecular Weight370.51 g/mol
Exact Mass370.16
IUPAC Name3-(1-cyclohexylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one
SMILESO=c1oc(-c2ccccc2)cc(O)c1C(CC1CC1)SC1CCCCC1
InChIInChI=1S/C22H26O3S/c23-18-14-19(16-7-3-1-4-8-16)25-22(24)21(18)20(13-15-11-12-15)26-17-9-5-2-6-10-17/h1,3-4,7-8,14-15,17,20,23H,2,5-6,9-13H2
InChIKeyPCJNLLQDVKADGI-UHFFFAOYSA-N
XLogP5.92
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.51
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1-cyclohexylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclohexylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one?
The IUPAC name of 3-(1-cyclohexylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one (CID 54681347) is 3-(1-cyclohexylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one.
What is the SMILES notation for 3-(1-cyclohexylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one?
The canonical SMILES for 3-(1-cyclohexylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one is O=c1oc(-c2ccccc2)cc(O)c1C(CC1CC1)SC1CCCCC1.
What is the InChIKey of 3-(1-cyclohexylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one?
The InChIKey is PCJNLLQDVKADGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3S/c23-18-14-19(16-7-3-1-4-8-16)25-22(24)21(18)20(13-15-11-12-15)26-17-9-5-2-6-10-17/h1,3-4,7-8,14-15,17,20,23H,2,5-6,9-13H2.
What are the key properties of 3-(1-cyclohexylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one?
3-(1-cyclohexylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one has a molecular weight of 370.51 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one is sourced from PubChem (CID 54681347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).