4-butyl-6-cyclohexylidene-4-ethyl-3,5-dihydro-2,1λ4-benzoxathiocine 1-oxide;(4S,6S)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1λ4-benzoxathiocine 1-oxide;(4S,6R)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1λ4-benzoxathiocine 1-oxide

C66H88O6S3 — CID 159460741

About 4-butyl-6-cyclohexylidene-4-ethyl-3,5-dihydro-2,1λ4-benzoxathiocine 1-oxide;(4S,6S)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1λ4-benzoxathiocine 1-oxide;(4S,6R)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1λ4-benzoxathiocine 1-oxide

4-butyl-6-cyclohexylidene-4-ethyl-3,5-dihydro-2,1λ4-benzoxathiocine 1-oxide;(4S,6S)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1λ4-benzoxathiocine 1-oxide;(4S,6R)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1λ4-benzoxathiocine 1-oxide (PubChem CID 159460741) has the molecular formula C66H88O6S3 and a molecular weight of 1073.62 g/mol. Its IUPAC name is 4-butyl-6-cyclohexylidene-4-ethyl-3,5-dihydro-2,1λ4-benzoxathiocine 1-oxide;(4S,6S)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1λ4-benzoxathiocine 1-oxide;(4S,6R)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1λ4-benzoxathiocine 1-oxide.

Molecular Properties

• Compound Name: 4-butyl-6-cyclohexylidene-4-ethyl-3,5-dihydro-2,1λ4-benzoxathiocine 1-oxide;(4S,6S)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1λ4-benzoxathiocine 1-oxide;(4S,6R)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1λ4-benzoxathiocine 1-oxide
• PubChem CID: 159460741
• Molecular Formula: C66H88O6S3
• Molecular Weight: 1073.62 g/mol
• Exact Mass: 1072.57
• IUPAC Name: 4-butyl-6-cyclohexylidene-4-ethyl-3,5-dihydro-2,1λ4-benzoxathiocine 1-oxide;(4S,6S)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1λ4-benzoxathiocine 1-oxide;(4S,6R)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1λ4-benzoxathiocine 1-oxide
• SMILES: CCCCC1(CC)COS(=O)c2ccccc2C(=C2CCCCC2)C1.CCCC[C@]1(CC)COS(=O)c2ccccc2[C@@H](c2ccccc2)C1.CCCC[C@]1(CC)COS(=O)c2ccccc2[C@H](c2ccccc2)C1
• InChI: InChI=1S/C22H32O2S.2C22H28O2S/c3*1-3-5-15-22(4-2)16-20(18-11-7-6-8-12-18)19-13-9-10-14-21(19)25(23)24-17-22/h9-10,13-14H,3-8,11-12,15-17H2,1-2H3;2*6-14,20H,3-5,15-17H2,1-2H3/t;20-,22+,25?;20-,22-,25?/m.10/s1
• InChIKey: LUOHHXSOVPIVFG-VNXDCJHYSA-N
• XLogP: 18.13
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.62
LogP ≤ 5	18.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-butyl-6-cyclohexylidene-4-ethyl-3,5-dihydro-2,1λ4-benzoxathiocine 1-oxide;(4S,6S)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1λ4-benzoxathiocine 1-oxide;(4S,6R)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1λ4-benzoxathiocine 1-oxide?

The IUPAC name of 4-butyl-6-cyclohexylidene-4-ethyl-3,5-dihydro-2,1λ4-benzoxathiocine 1-oxide;(4S,6S)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1λ4-benzoxathiocine 1-oxide;(4S,6R)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1λ4-benzoxathiocine 1-oxide (CID 159460741) is 4-butyl-6-cyclohexylidene-4-ethyl-3,5-dihydro-2,1λ4-benzoxathiocine 1-oxide;(4S,6S)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1λ4-benzoxathiocine 1-oxide;(4S,6R)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1λ4-benzoxathiocine 1-oxide.

What is the SMILES notation for 4-butyl-6-cyclohexylidene-4-ethyl-3,5-dihydro-2,1λ4-benzoxathiocine 1-oxide;(4S,6S)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1λ4-benzoxathiocine 1-oxide;(4S,6R)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1λ4-benzoxathiocine 1-oxide?

The canonical SMILES for 4-butyl-6-cyclohexylidene-4-ethyl-3,5-dihydro-2,1λ4-benzoxathiocine 1-oxide;(4S,6S)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1λ4-benzoxathiocine 1-oxide;(4S,6R)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1λ4-benzoxathiocine 1-oxide is CCCCC1(CC)COS(=O)c2ccccc2C(=C2CCCCC2)C1.CCCC[C@]1(CC)COS(=O)c2ccccc2[C@@H](c2ccccc2)C1.CCCC[C@]1(CC)COS(=O)c2ccccc2[C@H](c2ccccc2)C1.

What is the InChIKey of 4-butyl-6-cyclohexylidene-4-ethyl-3,5-dihydro-2,1λ4-benzoxathiocine 1-oxide;(4S,6S)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1λ4-benzoxathiocine 1-oxide;(4S,6R)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1λ4-benzoxathiocine 1-oxide?

The InChIKey is LUOHHXSOVPIVFG-VNXDCJHYSA-N. The full InChI is InChI=1S/C22H32O2S.2C22H28O2S/c3*1-3-5-15-22(4-2)16-20(18-11-7-6-8-12-18)19-13-9-10-14-21(19)25(23)24-17-22/h9-10,13-14H,3-8,11-12,15-17H2,1-2H3;2*6-14,20H,3-5,15-17H2,1-2H3/t;20-,22+,25?;20-,22-,25?/m.10/s1.

What are the key properties of 4-butyl-6-cyclohexylidene-4-ethyl-3,5-dihydro-2,1λ4-benzoxathiocine 1-oxide;(4S,6S)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1λ4-benzoxathiocine 1-oxide;(4S,6R)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1λ4-benzoxathiocine 1-oxide?

4-butyl-6-cyclohexylidene-4-ethyl-3,5-dihydro-2,1λ4-benzoxathiocine 1-oxide;(4S,6S)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1λ4-benzoxathiocine 1-oxide;(4S,6R)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1λ4-benzoxathiocine 1-oxide has a molecular weight of 1073.62 g/mol, XLogP of 18.13, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-6-cyclohexylidene-4-ethyl-3,5-dihydro-2,1λ4-benzoxathiocine 1-oxide;(4S,6S)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1λ4-benzoxathiocine 1-oxide;(4S,6R)-4-butyl-4-ethyl-6-phenyl-5,6-dihydro-3H-2,1λ4-benzoxathiocine 1-oxide is sourced from PubChem (CID 159460741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).