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

C22H28O3S — CID 54681350

IUPAC3-(1-cyclohexylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one
SMILESCC(C)CC(SC1CCCCC1)c1c(O)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C22H28O3S/c1-15(2)13-20(26-17-11-7-4-8-12-17)21-18(23)14-19(25-22(21)24)16-9-5-3-6-10-16/h3,5-6,9-10,14-15,17,20,23H,4,7-8,11-13H2,1-2H3
InChIKeyWSMLOMCZUGUJEP-UHFFFAOYSA-N
MW372.53 g/mol
LogP6.17
Rot. Bonds6

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

3-(1-cyclohexylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one (PubChem CID 54681350) has the molecular formula C22H28O3S and a molecular weight of 372.53 g/mol. Its IUPAC name is 3-(1-cyclohexylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one.

Molecular Properties

Compound Name3-(1-cyclohexylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one
PubChem CID54681350
Molecular FormulaC22H28O3S
Molecular Weight372.53 g/mol
Exact Mass372.18
IUPAC Name3-(1-cyclohexylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one
SMILESCC(C)CC(SC1CCCCC1)c1c(O)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C22H28O3S/c1-15(2)13-20(26-17-11-7-4-8-12-17)21-18(23)14-19(25-22(21)24)16-9-5-3-6-10-16/h3,5-6,9-10,14-15,17,20,23H,4,7-8,11-13H2,1-2H3
InChIKeyWSMLOMCZUGUJEP-UHFFFAOYSA-N
XLogP6.17
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 56.17
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-methylbutyl)-4-hydroxy-6-phenylpyran-2-one?
The IUPAC name of 3-(1-cyclohexylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one (CID 54681350) is 3-(1-cyclohexylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one.
What is the SMILES notation for 3-(1-cyclohexylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one?
The canonical SMILES for 3-(1-cyclohexylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one is CC(C)CC(SC1CCCCC1)c1c(O)cc(-c2ccccc2)oc1=O.
What is the InChIKey of 3-(1-cyclohexylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one?
The InChIKey is WSMLOMCZUGUJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3S/c1-15(2)13-20(26-17-11-7-4-8-12-17)21-18(23)14-19(25-22(21)24)16-9-5-3-6-10-16/h3,5-6,9-10,14-15,17,20,23H,4,7-8,11-13H2,1-2H3.
What are the key properties of 3-(1-cyclohexylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one?
3-(1-cyclohexylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one has a molecular weight of 372.53 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one is sourced from PubChem (CID 54681350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).