lithium 2-[(1S)-1-[(4S,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]sulfanyl-6-(trifluoromethyl)pyridine

C14H16F3LiNO2S- — CID 171558188

IUPAClithium 2-[(1S)-1-[(4S,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]sulfanyl-6-(trifluoromethyl)pyridine
SMILES[CH2-][C@@H]1OC(C)(C)O[C@@H]1[C@H]([CH2-])Sc1cccc(C(F)(F)F)n1.[Li+]
InChIInChI=1S/C14H16F3NO2S.Li/c1-8-12(20-13(3,4)19-8)9(2)21-11-7-5-6-10(18-11)14(15,16)17;/h5-9,12H,1-2H2,3-4H3;/q-2;+1/t8-,9-,12-;/m0./s1
InChIKeyVKPGJKPPHPNDBS-ARHYHGMQSA-N
MW326.29 g/mol
LogP0.75
Rot. Bonds3

About lithium 2-[(1S)-1-[(4S,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]sulfanyl-6-(trifluoromethyl)pyridine

lithium 2-[(1S)-1-[(4S,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]sulfanyl-6-(trifluoromethyl)pyridine (PubChem CID 171558188) has the molecular formula C14H16F3LiNO2S- and a molecular weight of 326.29 g/mol. Its IUPAC name is lithium 2-[(1S)-1-[(4S,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]sulfanyl-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Namelithium 2-[(1S)-1-[(4S,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]sulfanyl-6-(trifluoromethyl)pyridine
PubChem CID171558188
Molecular FormulaC14H16F3LiNO2S-
Molecular Weight326.29 g/mol
Exact Mass326.10
IUPAC Namelithium 2-[(1S)-1-[(4S,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]sulfanyl-6-(trifluoromethyl)pyridine
SMILES[CH2-][C@@H]1OC(C)(C)O[C@@H]1[C@H]([CH2-])Sc1cccc(C(F)(F)F)n1.[Li+]
InChIInChI=1S/C14H16F3NO2S.Li/c1-8-12(20-13(3,4)19-8)9(2)21-11-7-5-6-10(18-11)14(15,16)17;/h5-9,12H,1-2H2,3-4H3;/q-2;+1/t8-,9-,12-;/m0./s1
InChIKeyVKPGJKPPHPNDBS-ARHYHGMQSA-N
XLogP0.75
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxane-3,4-diol
CID 171557209
Ethane;4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol
CID 171557423
(2R,3R,4S,5S)-2-ethyl-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxane-3,4-diol
CID 171558503
2-(Hydroxymethyl)oxane-3,4-diol;2-methylsulfanyl-6-(trifluoromethyl)pyridine
CID 171558825
2-Propyl-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxane-3,4-diol
CID 178008453
4-Ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol
CID 171557424
2-(trifluoromethyl)-6-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]sulfanylpyridine
CID 171558189
2-[1-[2-(1,3-Dioxolan-2-yl)ethyl]piperidin-4-yl]sulfanyl-6-methylpyridine
CID 110185903

Frequently Asked Questions

What is the IUPAC name of lithium 2-[(1S)-1-[(4S,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]sulfanyl-6-(trifluoromethyl)pyridine?
The IUPAC name of lithium 2-[(1S)-1-[(4S,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]sulfanyl-6-(trifluoromethyl)pyridine (CID 171558188) is lithium 2-[(1S)-1-[(4S,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]sulfanyl-6-(trifluoromethyl)pyridine.
What is the SMILES notation for lithium 2-[(1S)-1-[(4S,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]sulfanyl-6-(trifluoromethyl)pyridine?
The canonical SMILES for lithium 2-[(1S)-1-[(4S,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]sulfanyl-6-(trifluoromethyl)pyridine is [CH2-][C@@H]1OC(C)(C)O[C@@H]1[C@H]([CH2-])Sc1cccc(C(F)(F)F)n1.[Li+].
What is the InChIKey of lithium 2-[(1S)-1-[(4S,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]sulfanyl-6-(trifluoromethyl)pyridine?
The InChIKey is VKPGJKPPHPNDBS-ARHYHGMQSA-N. The full InChI is InChI=1S/C14H16F3NO2S.Li/c1-8-12(20-13(3,4)19-8)9(2)21-11-7-5-6-10(18-11)14(15,16)17;/h5-9,12H,1-2H2,3-4H3;/q-2;+1/t8-,9-,12-;/m0./s1.
What are the key properties of lithium 2-[(1S)-1-[(4S,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]sulfanyl-6-(trifluoromethyl)pyridine?
lithium 2-[(1S)-1-[(4S,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]sulfanyl-6-(trifluoromethyl)pyridine has a molecular weight of 326.29 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[(1S)-1-[(4S,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]sulfanyl-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 171558188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).