(5S,6R)-4-(2,2-dimethylpropyl)-5-methyl-6-phenyl-1,3,4-oxadiazinane-2-thione

C15H22N2OS — CID 10858834

IUPAC(5S,6R)-4-(2,2-dimethylpropyl)-5-methyl-6-phenyl-1,3,4-oxadiazinane-2-thione
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=S)NN1CC(C)(C)C
InChIInChI=1S/C15H22N2OS/c1-11-13(12-8-6-5-7-9-12)18-14(19)16-17(11)10-15(2,3)4/h5-9,11,13H,10H2,1-4H3,(H,16,19)/t11-,13-/m0/s1
InChIKeyAQJOVFQRFKQOQD-AAEUAGOBSA-N
MW278.42 g/mol
LogP3.28
Rot. Bonds2

About (5S,6R)-4-(2,2-dimethylpropyl)-5-methyl-6-phenyl-1,3,4-oxadiazinane-2-thione

(5S,6R)-4-(2,2-dimethylpropyl)-5-methyl-6-phenyl-1,3,4-oxadiazinane-2-thione (PubChem CID 10858834) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is (5S,6R)-4-(2,2-dimethylpropyl)-5-methyl-6-phenyl-1,3,4-oxadiazinane-2-thione.

Molecular Properties

Compound Name(5S,6R)-4-(2,2-dimethylpropyl)-5-methyl-6-phenyl-1,3,4-oxadiazinane-2-thione
PubChem CID10858834
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name(5S,6R)-4-(2,2-dimethylpropyl)-5-methyl-6-phenyl-1,3,4-oxadiazinane-2-thione
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=S)NN1CC(C)(C)C
InChIInChI=1S/C15H22N2OS/c1-11-13(12-8-6-5-7-9-12)18-14(19)16-17(11)10-15(2,3)4/h5-9,11,13H,10H2,1-4H3,(H,16,19)/t11-,13-/m0/s1
InChIKeyAQJOVFQRFKQOQD-AAEUAGOBSA-N
XLogP3.28
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5S,6R)-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinane-2-thione
CID 11117641
(5S,6R)-5-methyl-6-phenyl-4-(2-phenylethyl)-1,3,4-oxadiazinan-2-one
CID 11120016
(4R,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-one
CID 58484806
(5S,6S)-3-(2,2-dimethylpropanoyl)-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 10979140
(4S,5S)-3-benzyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11086728
(4R,5R)-2-(4-tert-butylphenyl)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazole
CID 101150502
4-methyl-5-phenyl-3-propyl-1,3-oxazolidin-2-one
CID 19370117
1-(2,2-dimethylpropyl)-3-phenyl-1,4-diazepane
CID 64944001
(3S,4R)-1-(2,2-dimethylpropyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120769959
(2R,3S)-2-methyl-3-phenyloxirane
CID 6452030
(2R)-2-methyl-3-phenyloxirane
CID 12040001
2-[3-(4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl)pentan-3-yl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole
CID 155889518

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-4-(2,2-dimethylpropyl)-5-methyl-6-phenyl-1,3,4-oxadiazinane-2-thione?
The IUPAC name of (5S,6R)-4-(2,2-dimethylpropyl)-5-methyl-6-phenyl-1,3,4-oxadiazinane-2-thione (CID 10858834) is (5S,6R)-4-(2,2-dimethylpropyl)-5-methyl-6-phenyl-1,3,4-oxadiazinane-2-thione.
What is the SMILES notation for (5S,6R)-4-(2,2-dimethylpropyl)-5-methyl-6-phenyl-1,3,4-oxadiazinane-2-thione?
The canonical SMILES for (5S,6R)-4-(2,2-dimethylpropyl)-5-methyl-6-phenyl-1,3,4-oxadiazinane-2-thione is C[C@H]1[C@@H](c2ccccc2)OC(=S)NN1CC(C)(C)C.
What is the InChIKey of (5S,6R)-4-(2,2-dimethylpropyl)-5-methyl-6-phenyl-1,3,4-oxadiazinane-2-thione?
The InChIKey is AQJOVFQRFKQOQD-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-11-13(12-8-6-5-7-9-12)18-14(19)16-17(11)10-15(2,3)4/h5-9,11,13H,10H2,1-4H3,(H,16,19)/t11-,13-/m0/s1.
What are the key properties of (5S,6R)-4-(2,2-dimethylpropyl)-5-methyl-6-phenyl-1,3,4-oxadiazinane-2-thione?
(5S,6R)-4-(2,2-dimethylpropyl)-5-methyl-6-phenyl-1,3,4-oxadiazinane-2-thione has a molecular weight of 278.42 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-4-(2,2-dimethylpropyl)-5-methyl-6-phenyl-1,3,4-oxadiazinane-2-thione is sourced from PubChem (CID 10858834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).