3-(2-tert-butylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one

C21H20O3S — CID 54681210

IUPAC3-(2-tert-butylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one
SMILESCC(C)(C)c1ccccc1Sc1c(O)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C21H20O3S/c1-21(2,3)15-11-7-8-12-18(15)25-19-16(22)13-17(24-20(19)23)14-9-5-4-6-10-14/h4-13,22H,1-3H3
InChIKeyXGPLSSMARBREMF-UHFFFAOYSA-N
MW352.46 g/mol
LogP5.46
Rot. Bonds3

About 3-(2-tert-butylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one

3-(2-tert-butylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one (PubChem CID 54681210) has the molecular formula C21H20O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is 3-(2-tert-butylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one.

Molecular Properties

Compound Name3-(2-tert-butylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one
PubChem CID54681210
Molecular FormulaC21H20O3S
Molecular Weight352.46 g/mol
Exact Mass352.11
IUPAC Name3-(2-tert-butylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one
SMILESCC(C)(C)c1ccccc1Sc1c(O)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C21H20O3S/c1-21(2,3)15-11-7-8-12-18(15)25-19-16(22)13-17(24-20(19)23)14-9-5-4-6-10-14/h4-13,22H,1-3H3
InChIKeyXGPLSSMARBREMF-UHFFFAOYSA-N
XLogP5.46
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.46
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one?
The IUPAC name of 3-(2-tert-butylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one (CID 54681210) is 3-(2-tert-butylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one.
What is the SMILES notation for 3-(2-tert-butylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one?
The canonical SMILES for 3-(2-tert-butylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one is CC(C)(C)c1ccccc1Sc1c(O)cc(-c2ccccc2)oc1=O.
What is the InChIKey of 3-(2-tert-butylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one?
The InChIKey is XGPLSSMARBREMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3S/c1-21(2,3)15-11-7-8-12-18(15)25-19-16(22)13-17(24-20(19)23)14-9-5-4-6-10-14/h4-13,22H,1-3H3.
What are the key properties of 3-(2-tert-butylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one?
3-(2-tert-butylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one has a molecular weight of 352.46 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one is sourced from PubChem (CID 54681210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).