3-(2-tert-butylphenyl)sulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one

C21H19ClO3S — CID 54690965

IUPAC3-(2-tert-butylphenyl)sulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one
SMILESCC(C)(C)c1ccccc1Sc1c(O)cc(-c2cccc(Cl)c2)oc1=O
InChIInChI=1S/C21H19ClO3S/c1-21(2,3)15-9-4-5-10-18(15)26-19-16(23)12-17(25-20(19)24)13-7-6-8-14(22)11-13/h4-12,23H,1-3H3
InChIKeyBCUVXQRWHCJONV-UHFFFAOYSA-N
MW386.90 g/mol
LogP6.11
Rot. Bonds3

About 3-(2-tert-butylphenyl)sulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one

3-(2-tert-butylphenyl)sulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one (PubChem CID 54690965) has the molecular formula C21H19ClO3S and a molecular weight of 386.90 g/mol. Its IUPAC name is 3-(2-tert-butylphenyl)sulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one.

Molecular Properties

Compound Name3-(2-tert-butylphenyl)sulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one
PubChem CID54690965
Molecular FormulaC21H19ClO3S
Molecular Weight386.90 g/mol
Exact Mass386.07
IUPAC Name3-(2-tert-butylphenyl)sulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one
SMILESCC(C)(C)c1ccccc1Sc1c(O)cc(-c2cccc(Cl)c2)oc1=O
InChIInChI=1S/C21H19ClO3S/c1-21(2,3)15-9-4-5-10-18(15)26-19-16(23)12-17(25-20(19)24)13-7-6-8-14(22)11-13/h4-12,23H,1-3H3
InChIKeyBCUVXQRWHCJONV-UHFFFAOYSA-N
XLogP6.11
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.90
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-6-phenyl-3-{[2-(propan-2-yl)phenyl]sulfanyl}-2H-pyran-2-one
CID 54681318
3-[(2-tert-butylphenyl)sulfanyl]-4-hydroxy-6-phenyl-2H-pyran-2-one
CID 54681210
4-hydroxy-3-[(2-methylphenyl)sulfanyl]-6-phenyl-2H-pyran-2-one
CID 54681423
3-[(2-tert-butylphenyl)sulfanyl]-4-hydroxy-6-(3-methylphenyl)-2H-pyran-2-one
CID 54689060
4-Hydroxy-3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenylpyran-2-one
CID 54681197
4-Hydroxy-3-(2-isopropyl-phenylsulfanyl)-6-m-tolyl-pyran-2-one
CID 54681293
3-(2-Tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one
CID 54692815
5-(2-chlorophenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one
CID 168285176
3-(Benzylthio)-4-hydroxy-6-(3-chlorophenyl)pyran-2-one
CID 54681222
6-(3-Chloro-phenyl)-4-hydroxy-3-(2-isopropyl-phenylsulfanyl)-pyran-2-one
CID 54681237
6-(4-Fluoro-phenyl)-4-hydroxy-3-(2-isopropyl-phenylsulfanyl)-pyran-2-one
CID 54681247
6-(3,4-Dichloro-phenyl)-4-hydroxy-3-(2-isopropyl-phenylsulfanyl)-pyran-2-one
CID 54681260

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylphenyl)sulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one?
The IUPAC name of 3-(2-tert-butylphenyl)sulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one (CID 54690965) is 3-(2-tert-butylphenyl)sulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one.
What is the SMILES notation for 3-(2-tert-butylphenyl)sulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one?
The canonical SMILES for 3-(2-tert-butylphenyl)sulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one is CC(C)(C)c1ccccc1Sc1c(O)cc(-c2cccc(Cl)c2)oc1=O.
What is the InChIKey of 3-(2-tert-butylphenyl)sulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one?
The InChIKey is BCUVXQRWHCJONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO3S/c1-21(2,3)15-9-4-5-10-18(15)26-19-16(23)12-17(25-20(19)24)13-7-6-8-14(22)11-13/h4-12,23H,1-3H3.
What are the key properties of 3-(2-tert-butylphenyl)sulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one?
3-(2-tert-butylphenyl)sulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one has a molecular weight of 386.90 g/mol, XLogP of 6.11, 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-6-(3-chlorophenyl)-4-hydroxypyran-2-one is sourced from PubChem (CID 54690965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).