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

C21H26O3S — CID 54681383

IUPAC3-(1-cyclopentylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one
SMILESCC(C)CC(SC1CCCC1)c1c(O)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C21H26O3S/c1-14(2)12-19(25-16-10-6-7-11-16)20-17(22)13-18(24-21(20)23)15-8-4-3-5-9-15/h3-5,8-9,13-14,16,19,22H,6-7,10-12H2,1-2H3
InChIKeyHIJDADBORWRDJP-UHFFFAOYSA-N
MW358.50 g/mol
LogP5.78
Rot. Bonds6

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

3-(1-cyclopentylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one (PubChem CID 54681383) has the molecular formula C21H26O3S and a molecular weight of 358.50 g/mol. Its IUPAC name is 3-(1-cyclopentylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one.

Molecular Properties

Compound Name3-(1-cyclopentylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one
PubChem CID54681383
Molecular FormulaC21H26O3S
Molecular Weight358.50 g/mol
Exact Mass358.16
IUPAC Name3-(1-cyclopentylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one
SMILESCC(C)CC(SC1CCCC1)c1c(O)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C21H26O3S/c1-14(2)12-19(25-16-10-6-7-11-16)20-17(22)13-18(24-21(20)23)15-8-4-3-5-9-15/h3-5,8-9,13-14,16,19,22H,6-7,10-12H2,1-2H3
InChIKeyHIJDADBORWRDJP-UHFFFAOYSA-N
XLogP5.78
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.50
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopentylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one?
The IUPAC name of 3-(1-cyclopentylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one (CID 54681383) is 3-(1-cyclopentylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one.
What is the SMILES notation for 3-(1-cyclopentylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one?
The canonical SMILES for 3-(1-cyclopentylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one is CC(C)CC(SC1CCCC1)c1c(O)cc(-c2ccccc2)oc1=O.
What is the InChIKey of 3-(1-cyclopentylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one?
The InChIKey is HIJDADBORWRDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3S/c1-14(2)12-19(25-16-10-6-7-11-16)20-17(22)13-18(24-21(20)23)15-8-4-3-5-9-15/h3-5,8-9,13-14,16,19,22H,6-7,10-12H2,1-2H3.
What are the key properties of 3-(1-cyclopentylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one?
3-(1-cyclopentylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one has a molecular weight of 358.50 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopentylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one is sourced from PubChem (CID 54681383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).