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

C44H52O6S2 — CID 158697506

IUPAC(4R,6S)-4-butyl-4-ethyl-1-oxo-6-phenyl-3,6-dihydro-2,1λ4-benzoxathiocin-5-one;(4R,6R)-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.CCCC[C@]1(CC)COS(=O)c2ccccc2[C@H](c2ccccc2)C1=O
InChIInChI=1S/2C22H26O3S/c2*1-3-5-15-22(4-2)16-25-26(24)19-14-10-9-13-18(19)20(21(22)23)17-11-7-6-8-12-17/h2*6-14,20H,3-5,15-16H2,1-2H3/t20-,22+,26?;20-,22-,26?/m01/s1
InChIKeyIHDCNPMECLIJSD-AUTPTCJCSA-N
MW741.03 g/mol
LogP10.05
Rot. Bonds10

About (4R,6S)-4-butyl-4-ethyl-1-oxo-6-phenyl-3,6-dihydro-2,1λ4-benzoxathiocin-5-one;(4R,6R)-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;(4R,6R)-4-butyl-4-ethyl-1-oxo-6-phenyl-3,6-dihydro-2,1λ4-benzoxathiocin-5-one (PubChem CID 158697506) has the molecular formula C44H52O6S2 and a molecular weight of 741.03 g/mol. Its IUPAC name is (4R,6S)-4-butyl-4-ethyl-1-oxo-6-phenyl-3,6-dihydro-2,1λ4-benzoxathiocin-5-one;(4R,6R)-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;(4R,6R)-4-butyl-4-ethyl-1-oxo-6-phenyl-3,6-dihydro-2,1λ4-benzoxathiocin-5-one
PubChem CID158697506
Molecular FormulaC44H52O6S2
Molecular Weight741.03 g/mol
Exact Mass740.32
IUPAC Name(4R,6S)-4-butyl-4-ethyl-1-oxo-6-phenyl-3,6-dihydro-2,1λ4-benzoxathiocin-5-one;(4R,6R)-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.CCCC[C@]1(CC)COS(=O)c2ccccc2[C@H](c2ccccc2)C1=O
InChIInChI=1S/2C22H26O3S/c2*1-3-5-15-22(4-2)16-25-26(24)19-14-10-9-13-18(19)20(21(22)23)17-11-7-6-8-12-17/h2*6-14,20H,3-5,15-16H2,1-2H3/t20-,22+,26?;20-,22-,26?/m01/s1
InChIKeyIHDCNPMECLIJSD-AUTPTCJCSA-N
XLogP10.05
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.03
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(4R,6R)-4-butyl-4-ethyl-1-oxo-6-phenyl-3,6-dihydro-2,1lambda4-benzoxathiocin-5-one
CID 59962522
(4R,6S)-4-butyl-4-ethyl-1-oxo-6-phenyl-3,6-dihydro-2,1lambda4-benzoxathiocin-5-one
CID 59962576
4-butyl-6-cyclohexylidene-4-ethyl-3,5-dihydro-2,1lambda4-benzoxathiocine 1-oxide;(4S,6S)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1lambda4-benzoxathiocine 1-oxide;(4S,6R)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1lambda4-benzoxathiocine 1-oxide
CID 159460741

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;(4R,6R)-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;(4R,6R)-4-butyl-4-ethyl-1-oxo-6-phenyl-3,6-dihydro-2,1λ4-benzoxathiocin-5-one (CID 158697506) is (4R,6S)-4-butyl-4-ethyl-1-oxo-6-phenyl-3,6-dihydro-2,1λ4-benzoxathiocin-5-one;(4R,6R)-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;(4R,6R)-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;(4R,6R)-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.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;(4R,6R)-4-butyl-4-ethyl-1-oxo-6-phenyl-3,6-dihydro-2,1λ4-benzoxathiocin-5-one?
The InChIKey is IHDCNPMECLIJSD-AUTPTCJCSA-N. The full InChI is InChI=1S/2C22H26O3S/c2*1-3-5-15-22(4-2)16-25-26(24)19-14-10-9-13-18(19)20(21(22)23)17-11-7-6-8-12-17/h2*6-14,20H,3-5,15-16H2,1-2H3/t20-,22+,26?;20-,22-,26?/m01/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,6R)-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;(4R,6R)-4-butyl-4-ethyl-1-oxo-6-phenyl-3,6-dihydro-2,1λ4-benzoxathiocin-5-one has a molecular weight of 741.03 g/mol, XLogP of 10.05, 10 rotatable bonds, 0 hydrogen bond donors, and 6 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;(4R,6R)-4-butyl-4-ethyl-1-oxo-6-phenyl-3,6-dihydro-2,1λ4-benzoxathiocin-5-one is sourced from PubChem (CID 158697506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).