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

C21H24O3S — CID 54681463

IUPAC3-(1-cyclopentylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one
SMILESO=c1oc(-c2ccccc2)cc(O)c1C(CC1CC1)SC1CCCC1
InChIInChI=1S/C21H24O3S/c22-17-13-18(15-6-2-1-3-7-15)24-21(23)20(17)19(12-14-10-11-14)25-16-8-4-5-9-16/h1-3,6-7,13-14,16,19,22H,4-5,8-12H2
InChIKeySPGRAVLILGQQMP-UHFFFAOYSA-N
MW356.49 g/mol
LogP5.53
Rot. Bonds6

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

3-(1-cyclopentylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one (PubChem CID 54681463) has the molecular formula C21H24O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is 3-(1-cyclopentylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one.

Molecular Properties

Compound Name3-(1-cyclopentylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one
PubChem CID54681463
Molecular FormulaC21H24O3S
Molecular Weight356.49 g/mol
Exact Mass356.14
IUPAC Name3-(1-cyclopentylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one
SMILESO=c1oc(-c2ccccc2)cc(O)c1C(CC1CC1)SC1CCCC1
InChIInChI=1S/C21H24O3S/c22-17-13-18(15-6-2-1-3-7-15)24-21(23)20(17)19(12-14-10-11-14)25-16-8-4-5-9-16/h1-3,6-7,13-14,16,19,22H,4-5,8-12H2
InChIKeySPGRAVLILGQQMP-UHFFFAOYSA-N
XLogP5.53
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.49
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopentylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one?
The IUPAC name of 3-(1-cyclopentylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one (CID 54681463) is 3-(1-cyclopentylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one.
What is the SMILES notation for 3-(1-cyclopentylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one?
The canonical SMILES for 3-(1-cyclopentylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one is O=c1oc(-c2ccccc2)cc(O)c1C(CC1CC1)SC1CCCC1.
What is the InChIKey of 3-(1-cyclopentylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one?
The InChIKey is SPGRAVLILGQQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3S/c22-17-13-18(15-6-2-1-3-7-15)24-21(23)20(17)19(12-14-10-11-14)25-16-8-4-5-9-16/h1-3,6-7,13-14,16,19,22H,4-5,8-12H2.
What are the key properties of 3-(1-cyclopentylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one?
3-(1-cyclopentylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one has a molecular weight of 356.49 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopentylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one is sourced from PubChem (CID 54681463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).