(4R,6S)-4-butyl-4-ethyl-1-oxo-6-phenyl-3,6-dihydro-2,1λ4-benzoxathiocin-5-one

C22H26O3S — CID 59962576

IUPAC(4R,6S)-4-butyl-4-ethyl-1-oxo-6-phenyl-3,6-dihydro-2,1λ4-benzoxathiocin-5-one
SMILESCCCC[C@]1(CC)COS(=O)c2ccccc2[C@H](c2ccccc2)C1=O
InChIInChI=1S/C22H26O3S/c1-3-5-15-22(4-2)16-25-26(24)19-14-10-9-13-18(19)20(21(22)23)17-11-7-6-8-12-17/h6-14,20H,3-5,15-16H2,1-2H3/t20-,22+,26?/m0/s1
InChIKeyZIBRANJVSGAXQT-WCMHMDFRSA-N
MW370.51 g/mol
LogP5.03
Rot. Bonds5

About (4R,6S)-4-butyl-4-ethyl-1-oxo-6-phenyl-3,6-dihydro-2,1λ4-benzoxathiocin-5-one

(4R,6S)-4-butyl-4-ethyl-1-oxo-6-phenyl-3,6-dihydro-2,1λ4-benzoxathiocin-5-one (PubChem CID 59962576) has the molecular formula C22H26O3S and a molecular weight of 370.51 g/mol. Its IUPAC name is (4R,6S)-4-butyl-4-ethyl-1-oxo-6-phenyl-3,6-dihydro-2,1λ4-benzoxathiocin-5-one.

Molecular Properties

Compound Name(4R,6S)-4-butyl-4-ethyl-1-oxo-6-phenyl-3,6-dihydro-2,1λ4-benzoxathiocin-5-one
PubChem CID59962576
Molecular FormulaC22H26O3S
Molecular Weight370.51 g/mol
Exact Mass370.16
IUPAC Name(4R,6S)-4-butyl-4-ethyl-1-oxo-6-phenyl-3,6-dihydro-2,1λ4-benzoxathiocin-5-one
SMILESCCCC[C@]1(CC)COS(=O)c2ccccc2[C@H](c2ccccc2)C1=O
InChIInChI=1S/C22H26O3S/c1-3-5-15-22(4-2)16-25-26(24)19-14-10-9-13-18(19)20(21(22)23)17-11-7-6-8-12-17/h6-14,20H,3-5,15-16H2,1-2H3/t20-,22+,26?/m0/s1
InChIKeyZIBRANJVSGAXQT-WCMHMDFRSA-N
XLogP5.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.51
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4R,6S)-4-butyl-4-ethyl-1-oxo-6-phenyl-3,6-dihydro-2,1λ4-benzoxathiocin-5-one with MolForge

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Related Compounds

(7,7-Dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl 2-(trifluoromethyl)benzenesulfonate
CID 174725939
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CID 162413922
(1-Methyl-2-oxocyclohexyl)methyl 4-methylbenzenesulfonate
CID 281481
(1,3,3-Trimethyl-2-oxocyclohexyl)methyl 4-methylbenzenesulfonate
CID 5175068
(4-Cyclohexyl-3,3-dimethyl-2-oxobutyl) benzenesulfonate
CID 13806060
(2,2-Dimethyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate
CID 14489954
(4-Cyclohexyl-3,3-dimethyl-2-oxobutyl) 4-methylbenzenesulfonate
CID 20457005
(3-Cyclohexyl-3-methyl-2-oxobutyl) 4-methylbenzenesulfonate
CID 20457008
(3-Cyclohexyl-3-methyl-2-oxobutyl) benzenesulfonate
CID 20457012
(4-Cyclohexyl-4-methyl-2-oxopentyl) benzenesulfonate
CID 20457019
(4-Cyclohexyl-4-methyl-2-oxopentyl) 4-methylbenzenesulfonate
CID 20457020
[3-Methyl-3-(4-methylcyclohexyl)-2-oxobutyl] 4-methylbenzenesulfonate
CID 20457029

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-4-butyl-4-ethyl-1-oxo-6-phenyl-3,6-dihydro-2,1λ4-benzoxathiocin-5-one?
The IUPAC name of (4R,6S)-4-butyl-4-ethyl-1-oxo-6-phenyl-3,6-dihydro-2,1λ4-benzoxathiocin-5-one (CID 59962576) is (4R,6S)-4-butyl-4-ethyl-1-oxo-6-phenyl-3,6-dihydro-2,1λ4-benzoxathiocin-5-one.
What is the SMILES notation for (4R,6S)-4-butyl-4-ethyl-1-oxo-6-phenyl-3,6-dihydro-2,1λ4-benzoxathiocin-5-one?
The canonical SMILES for (4R,6S)-4-butyl-4-ethyl-1-oxo-6-phenyl-3,6-dihydro-2,1λ4-benzoxathiocin-5-one is CCCC[C@]1(CC)COS(=O)c2ccccc2[C@H](c2ccccc2)C1=O.
What is the InChIKey of (4R,6S)-4-butyl-4-ethyl-1-oxo-6-phenyl-3,6-dihydro-2,1λ4-benzoxathiocin-5-one?
The InChIKey is ZIBRANJVSGAXQT-WCMHMDFRSA-N. The full InChI is InChI=1S/C22H26O3S/c1-3-5-15-22(4-2)16-25-26(24)19-14-10-9-13-18(19)20(21(22)23)17-11-7-6-8-12-17/h6-14,20H,3-5,15-16H2,1-2H3/t20-,22+,26?/m0/s1.
What are the key properties of (4R,6S)-4-butyl-4-ethyl-1-oxo-6-phenyl-3,6-dihydro-2,1λ4-benzoxathiocin-5-one?
(4R,6S)-4-butyl-4-ethyl-1-oxo-6-phenyl-3,6-dihydro-2,1λ4-benzoxathiocin-5-one has a molecular weight of 370.51 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4-butyl-4-ethyl-1-oxo-6-phenyl-3,6-dihydro-2,1λ4-benzoxathiocin-5-one is sourced from PubChem (CID 59962576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).