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

C23H30O3S — CID 54681258

IUPAC3-(1-cyclohexylsulfanyl-3,3-dimethylbutyl)-4-hydroxy-6-phenylpyran-2-one
SMILESCC(C)(C)CC(SC1CCCCC1)c1c(O)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C23H30O3S/c1-23(2,3)15-20(27-17-12-8-5-9-13-17)21-18(24)14-19(26-22(21)25)16-10-6-4-7-11-16/h4,6-7,10-11,14,17,20,24H,5,8-9,12-13,15H2,1-3H3
InChIKeyXOMLSGLFNOYRSP-UHFFFAOYSA-N
MW386.56 g/mol
LogP6.56
Rot. Bonds5

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

3-(1-cyclohexylsulfanyl-3,3-dimethylbutyl)-4-hydroxy-6-phenylpyran-2-one (PubChem CID 54681258) has the molecular formula C23H30O3S and a molecular weight of 386.56 g/mol. Its IUPAC name is 3-(1-cyclohexylsulfanyl-3,3-dimethylbutyl)-4-hydroxy-6-phenylpyran-2-one.

Molecular Properties

Compound Name3-(1-cyclohexylsulfanyl-3,3-dimethylbutyl)-4-hydroxy-6-phenylpyran-2-one
PubChem CID54681258
Molecular FormulaC23H30O3S
Molecular Weight386.56 g/mol
Exact Mass386.19
IUPAC Name3-(1-cyclohexylsulfanyl-3,3-dimethylbutyl)-4-hydroxy-6-phenylpyran-2-one
SMILESCC(C)(C)CC(SC1CCCCC1)c1c(O)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C23H30O3S/c1-23(2,3)15-20(27-17-12-8-5-9-13-17)21-18(24)14-19(26-22(21)25)16-10-6-4-7-11-16/h4,6-7,10-11,14,17,20,24H,5,8-9,12-13,15H2,1-3H3
InChIKeyXOMLSGLFNOYRSP-UHFFFAOYSA-N
XLogP6.56
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclohexylsulfanyl-3,3-dimethylbutyl)-4-hydroxy-6-phenylpyran-2-one?
The IUPAC name of 3-(1-cyclohexylsulfanyl-3,3-dimethylbutyl)-4-hydroxy-6-phenylpyran-2-one (CID 54681258) is 3-(1-cyclohexylsulfanyl-3,3-dimethylbutyl)-4-hydroxy-6-phenylpyran-2-one.
What is the SMILES notation for 3-(1-cyclohexylsulfanyl-3,3-dimethylbutyl)-4-hydroxy-6-phenylpyran-2-one?
The canonical SMILES for 3-(1-cyclohexylsulfanyl-3,3-dimethylbutyl)-4-hydroxy-6-phenylpyran-2-one is CC(C)(C)CC(SC1CCCCC1)c1c(O)cc(-c2ccccc2)oc1=O.
What is the InChIKey of 3-(1-cyclohexylsulfanyl-3,3-dimethylbutyl)-4-hydroxy-6-phenylpyran-2-one?
The InChIKey is XOMLSGLFNOYRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3S/c1-23(2,3)15-20(27-17-12-8-5-9-13-17)21-18(24)14-19(26-22(21)25)16-10-6-4-7-11-16/h4,6-7,10-11,14,17,20,24H,5,8-9,12-13,15H2,1-3H3.
What are the key properties of 3-(1-cyclohexylsulfanyl-3,3-dimethylbutyl)-4-hydroxy-6-phenylpyran-2-one?
3-(1-cyclohexylsulfanyl-3,3-dimethylbutyl)-4-hydroxy-6-phenylpyran-2-one has a molecular weight of 386.56 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexylsulfanyl-3,3-dimethylbutyl)-4-hydroxy-6-phenylpyran-2-one is sourced from PubChem (CID 54681258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).