(4R,5R)-4-hexyl-4-phenyl-5-(trifluoromethyl)-1,3-dioxolane-2-thione

C16H19F3O2S — CID 102061909

IUPAC(4R,5R)-4-hexyl-4-phenyl-5-(trifluoromethyl)-1,3-dioxolane-2-thione
SMILESCCCCCC[C@]1(c2ccccc2)OC(=S)O[C@H]1C(F)(F)F
InChIInChI=1S/C16H19F3O2S/c1-2-3-4-8-11-15(12-9-6-5-7-10-12)13(16(17,18)19)20-14(22)21-15/h5-7,9-10,13H,2-4,8,11H2,1H3/t13-,15-/m1/s1
InChIKeyMGPFWQVEDUXFNB-UKRRQHHQSA-N
MW332.39 g/mol
LogP5.11
Rot. Bonds6

About (4R,5R)-4-hexyl-4-phenyl-5-(trifluoromethyl)-1,3-dioxolane-2-thione

(4R,5R)-4-hexyl-4-phenyl-5-(trifluoromethyl)-1,3-dioxolane-2-thione (PubChem CID 102061909) has the molecular formula C16H19F3O2S and a molecular weight of 332.39 g/mol. Its IUPAC name is (4R,5R)-4-hexyl-4-phenyl-5-(trifluoromethyl)-1,3-dioxolane-2-thione.

Molecular Properties

Compound Name(4R,5R)-4-hexyl-4-phenyl-5-(trifluoromethyl)-1,3-dioxolane-2-thione
PubChem CID102061909
Molecular FormulaC16H19F3O2S
Molecular Weight332.39 g/mol
Exact Mass332.11
IUPAC Name(4R,5R)-4-hexyl-4-phenyl-5-(trifluoromethyl)-1,3-dioxolane-2-thione
SMILESCCCCCC[C@]1(c2ccccc2)OC(=S)O[C@H]1C(F)(F)F
InChIInChI=1S/C16H19F3O2S/c1-2-3-4-8-11-15(12-9-6-5-7-10-12)13(16(17,18)19)20-14(22)21-15/h5-7,9-10,13H,2-4,8,11H2,1H3/t13-,15-/m1/s1
InChIKeyMGPFWQVEDUXFNB-UKRRQHHQSA-N
XLogP5.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.39
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R,5R)-4-hexyl-4-phenyl-5-(trifluoromethyl)-1,3-dioxolane-2-thione with MolForge

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Related Compounds

4-hexyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one
CID 102451290
[(1R,2S,3R)-2-hexyl-3-iodo-2-methyl-1-phenylcyclopropyl]methanol
CID 11406114
2-benzyl-2-heptyl-4-methylideneoxetane
CID 102089331
3-hexyl-1-phenylcyclobutan-1-ol
CID 10585684
1,1-difluoroheptylbenzene
CID 12070547
1,1'-biphenyl;hexadecane
CID 173308514
[(3S)-3-heptyl-2H-1,4-benzodioxin-3-yl]methanol
CID 124674979
(3aS,6aR)-5-octyl-2,2-diphenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 10785977
[(3R)-3-heptyl-2H-1,4-benzodioxin-3-yl]methanol
CID 124674980
2-heptyl-2-phenyl-3H-chromen-4-one
CID 174261212
2-heptyl-2-phenyl-4H-chromen-3-one
CID 174261213
diphenylphosphane;octane
CID 19797985

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-hexyl-4-phenyl-5-(trifluoromethyl)-1,3-dioxolane-2-thione?
The IUPAC name of (4R,5R)-4-hexyl-4-phenyl-5-(trifluoromethyl)-1,3-dioxolane-2-thione (CID 102061909) is (4R,5R)-4-hexyl-4-phenyl-5-(trifluoromethyl)-1,3-dioxolane-2-thione.
What is the SMILES notation for (4R,5R)-4-hexyl-4-phenyl-5-(trifluoromethyl)-1,3-dioxolane-2-thione?
The canonical SMILES for (4R,5R)-4-hexyl-4-phenyl-5-(trifluoromethyl)-1,3-dioxolane-2-thione is CCCCCC[C@]1(c2ccccc2)OC(=S)O[C@H]1C(F)(F)F.
What is the InChIKey of (4R,5R)-4-hexyl-4-phenyl-5-(trifluoromethyl)-1,3-dioxolane-2-thione?
The InChIKey is MGPFWQVEDUXFNB-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H19F3O2S/c1-2-3-4-8-11-15(12-9-6-5-7-10-12)13(16(17,18)19)20-14(22)21-15/h5-7,9-10,13H,2-4,8,11H2,1H3/t13-,15-/m1/s1.
What are the key properties of (4R,5R)-4-hexyl-4-phenyl-5-(trifluoromethyl)-1,3-dioxolane-2-thione?
(4R,5R)-4-hexyl-4-phenyl-5-(trifluoromethyl)-1,3-dioxolane-2-thione has a molecular weight of 332.39 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-hexyl-4-phenyl-5-(trifluoromethyl)-1,3-dioxolane-2-thione is sourced from PubChem (CID 102061909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).