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

C24H30O3S — CID 54681212

IUPAC3-(1-cyclohexylsulfanyl-2-cyclopentylethyl)-4-hydroxy-6-phenylpyran-2-one
SMILESO=c1oc(-c2ccccc2)cc(O)c1C(CC1CCCC1)SC1CCCCC1
InChIInChI=1S/C24H30O3S/c25-20-16-21(18-11-3-1-4-12-18)27-24(26)23(20)22(15-17-9-7-8-10-17)28-19-13-5-2-6-14-19/h1,3-4,11-12,16-17,19,22,25H,2,5-10,13-15H2
InChIKeyPYRLSOHLBKBNQV-UHFFFAOYSA-N
MW398.57 g/mol
LogP6.70
Rot. Bonds6

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

3-(1-cyclohexylsulfanyl-2-cyclopentylethyl)-4-hydroxy-6-phenylpyran-2-one (PubChem CID 54681212) has the molecular formula C24H30O3S and a molecular weight of 398.57 g/mol. Its IUPAC name is 3-(1-cyclohexylsulfanyl-2-cyclopentylethyl)-4-hydroxy-6-phenylpyran-2-one.

Molecular Properties

Compound Name3-(1-cyclohexylsulfanyl-2-cyclopentylethyl)-4-hydroxy-6-phenylpyran-2-one
PubChem CID54681212
Molecular FormulaC24H30O3S
Molecular Weight398.57 g/mol
Exact Mass398.19
IUPAC Name3-(1-cyclohexylsulfanyl-2-cyclopentylethyl)-4-hydroxy-6-phenylpyran-2-one
SMILESO=c1oc(-c2ccccc2)cc(O)c1C(CC1CCCC1)SC1CCCCC1
InChIInChI=1S/C24H30O3S/c25-20-16-21(18-11-3-1-4-12-18)27-24(26)23(20)22(15-17-9-7-8-10-17)28-19-13-5-2-6-14-19/h1,3-4,11-12,16-17,19,22,25H,2,5-10,13-15H2
InChIKeyPYRLSOHLBKBNQV-UHFFFAOYSA-N
XLogP6.70
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclohexylsulfanyl-2-cyclopentylethyl)-4-hydroxy-6-phenylpyran-2-one?
The IUPAC name of 3-(1-cyclohexylsulfanyl-2-cyclopentylethyl)-4-hydroxy-6-phenylpyran-2-one (CID 54681212) is 3-(1-cyclohexylsulfanyl-2-cyclopentylethyl)-4-hydroxy-6-phenylpyran-2-one.
What is the SMILES notation for 3-(1-cyclohexylsulfanyl-2-cyclopentylethyl)-4-hydroxy-6-phenylpyran-2-one?
The canonical SMILES for 3-(1-cyclohexylsulfanyl-2-cyclopentylethyl)-4-hydroxy-6-phenylpyran-2-one is O=c1oc(-c2ccccc2)cc(O)c1C(CC1CCCC1)SC1CCCCC1.
What is the InChIKey of 3-(1-cyclohexylsulfanyl-2-cyclopentylethyl)-4-hydroxy-6-phenylpyran-2-one?
The InChIKey is PYRLSOHLBKBNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O3S/c25-20-16-21(18-11-3-1-4-12-18)27-24(26)23(20)22(15-17-9-7-8-10-17)28-19-13-5-2-6-14-19/h1,3-4,11-12,16-17,19,22,25H,2,5-10,13-15H2.
What are the key properties of 3-(1-cyclohexylsulfanyl-2-cyclopentylethyl)-4-hydroxy-6-phenylpyran-2-one?
3-(1-cyclohexylsulfanyl-2-cyclopentylethyl)-4-hydroxy-6-phenylpyran-2-one has a molecular weight of 398.57 g/mol, XLogP of 6.70, 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-cyclopentylethyl)-4-hydroxy-6-phenylpyran-2-one is sourced from PubChem (CID 54681212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).