2-[(1R,3S)-3-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile

C14H12F3N3OS2 — CID 121252119

IUPAC2-[(1R,3S)-3-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H](O)C[C@@H](Sc1nc(C(F)(F)F)ccc1C#N)c1cncs1
InChIInChI=1S/C14H12F3N3OS2/c1-8(21)4-10(11-6-19-7-22-11)23-13-9(5-18)2-3-12(20-13)14(15,16)17/h2-3,6-8,10,21H,4H2,1H3/t8-,10+/m0/s1
InChIKeyJVCSPGUVSZYTPR-WCBMZHEXSA-N
MW359.40 g/mol
LogP4.03
Rot. Bonds5

About 2-[(1R,3S)-3-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[(1R,3S)-3-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 121252119) has the molecular formula C14H12F3N3OS2 and a molecular weight of 359.40 g/mol. Its IUPAC name is 2-[(1R,3S)-3-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(1R,3S)-3-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID121252119
Molecular FormulaC14H12F3N3OS2
Molecular Weight359.40 g/mol
Exact Mass359.04
IUPAC Name2-[(1R,3S)-3-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H](O)C[C@@H](Sc1nc(C(F)(F)F)ccc1C#N)c1cncs1
InChIInChI=1S/C14H12F3N3OS2/c1-8(21)4-10(11-6-19-7-22-11)23-13-9(5-18)2-3-12(20-13)14(15,16)17/h2-3,6-8,10,21H,4H2,1H3/t8-,10+/m0/s1
InChIKeyJVCSPGUVSZYTPR-WCBMZHEXSA-N
XLogP4.03
TPSA69.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-3-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(1R,3S)-3-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 121252119) is 2-[(1R,3S)-3-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(1R,3S)-3-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(1R,3S)-3-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile is C[C@H](O)C[C@@H](Sc1nc(C(F)(F)F)ccc1C#N)c1cncs1.
What is the InChIKey of 2-[(1R,3S)-3-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is JVCSPGUVSZYTPR-WCBMZHEXSA-N. The full InChI is InChI=1S/C14H12F3N3OS2/c1-8(21)4-10(11-6-19-7-22-11)23-13-9(5-18)2-3-12(20-13)14(15,16)17/h2-3,6-8,10,21H,4H2,1H3/t8-,10+/m0/s1.
What are the key properties of 2-[(1R,3S)-3-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(1R,3S)-3-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 359.40 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-3-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 121252119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).