2-(trifluoromethyl)-6-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]sulfanylpyridine

C14H18F3NO2S — CID 171558189

IUPAC2-(trifluoromethyl)-6-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]sulfanylpyridine
SMILESC[C@@H]1OC(C)(C)O[C@@H]1[C@H](C)Sc1cccc(C(F)(F)F)n1
InChIInChI=1S/C14H18F3NO2S/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,1-4H3/t8-,9-,12-/m0/s1
InChIKeyZTMAKXFXMMIQFQ-AUTRQRHGSA-N
MW321.36 g/mol
LogP4.12
Rot. Bonds3

About 2-(trifluoromethyl)-6-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]sulfanylpyridine

2-(trifluoromethyl)-6-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]sulfanylpyridine (PubChem CID 171558189) has the molecular formula C14H18F3NO2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-(trifluoromethyl)-6-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]sulfanylpyridine.

Molecular Properties

Compound Name2-(trifluoromethyl)-6-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]sulfanylpyridine
PubChem CID171558189
Molecular FormulaC14H18F3NO2S
Molecular Weight321.36 g/mol
Exact Mass321.10
IUPAC Name2-(trifluoromethyl)-6-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]sulfanylpyridine
SMILESC[C@@H]1OC(C)(C)O[C@@H]1[C@H](C)Sc1cccc(C(F)(F)F)n1
InChIInChI=1S/C14H18F3NO2S/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,1-4H3/t8-,9-,12-/m0/s1
InChIKeyZTMAKXFXMMIQFQ-AUTRQRHGSA-N
XLogP4.12
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(trifluoromethyl)-6-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]sulfanylpyridine with MolForge

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Related Compounds

Methyl 3-((6-(trifluoromethyl)pyridin-2-yl)thio)propanoate
CID 118432473
2,6-Dimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium
CID 139756494
(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
lithium 2-[(1S)-1-[(4S,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]sulfanyl-6-(trifluoromethyl)pyridine
CID 171558188
(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
2-[[6-(Trifluoromethyl)-2-pyridinyl]sulfanyl]ethanol
CID 61779540
Methyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate
CID 66113291
3-[[6-(Trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol
CID 66113377
Methyl 2-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate
CID 66115126

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-6-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]sulfanylpyridine?
The IUPAC name of 2-(trifluoromethyl)-6-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]sulfanylpyridine (CID 171558189) is 2-(trifluoromethyl)-6-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]sulfanylpyridine.
What is the SMILES notation for 2-(trifluoromethyl)-6-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]sulfanylpyridine?
The canonical SMILES for 2-(trifluoromethyl)-6-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]sulfanylpyridine is C[C@@H]1OC(C)(C)O[C@@H]1[C@H](C)Sc1cccc(C(F)(F)F)n1.
What is the InChIKey of 2-(trifluoromethyl)-6-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]sulfanylpyridine?
The InChIKey is ZTMAKXFXMMIQFQ-AUTRQRHGSA-N. The full InChI is InChI=1S/C14H18F3NO2S/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,1-4H3/t8-,9-,12-/m0/s1.
What are the key properties of 2-(trifluoromethyl)-6-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]sulfanylpyridine?
2-(trifluoromethyl)-6-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]sulfanylpyridine has a molecular weight of 321.36 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-6-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]sulfanylpyridine is sourced from PubChem (CID 171558189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).