3-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-2-yl]propanethioic S-acid

C14H13F3N2OS — CID 87284989

IUPAC3-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-2-yl]propanethioic S-acid
SMILESO=C(S)CC[C@H]1C=CC=CN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C14H13F3N2OS/c15-14(16,17)10-4-6-12(18-9-10)19-8-2-1-3-11(19)5-7-13(20)21/h1-4,6,8-9,11H,5,7H2,(H,20,21)/t11-/m1/s1
InChIKeyCTAVXNAWXVVFMH-LLVKDONJSA-N
MW314.33 g/mol
LogP3.60
Rot. Bonds4

About 3-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-2-yl]propanethioic S-acid

3-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-2-yl]propanethioic S-acid (PubChem CID 87284989) has the molecular formula C14H13F3N2OS and a molecular weight of 314.33 g/mol. Its IUPAC name is 3-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-2-yl]propanethioic S-acid.

Molecular Properties

Compound Name3-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-2-yl]propanethioic S-acid
PubChem CID87284989
Molecular FormulaC14H13F3N2OS
Molecular Weight314.33 g/mol
Exact Mass314.07
IUPAC Name3-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-2-yl]propanethioic S-acid
SMILESO=C(S)CC[C@H]1C=CC=CN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C14H13F3N2OS/c15-14(16,17)10-4-6-12(18-9-10)19-8-2-1-3-11(19)5-7-13(20)21/h1-4,6,8-9,11H,5,7H2,(H,20,21)/t11-/m1/s1
InChIKeyCTAVXNAWXVVFMH-LLVKDONJSA-N
XLogP3.60
TPSA33.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-2-yl]propanethioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-2-yl]propanethioic S-acid?
The IUPAC name of 3-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-2-yl]propanethioic S-acid (CID 87284989) is 3-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-2-yl]propanethioic S-acid.
What is the SMILES notation for 3-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-2-yl]propanethioic S-acid?
The canonical SMILES for 3-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-2-yl]propanethioic S-acid is O=C(S)CC[C@H]1C=CC=CN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-2-yl]propanethioic S-acid?
The InChIKey is CTAVXNAWXVVFMH-LLVKDONJSA-N. The full InChI is InChI=1S/C14H13F3N2OS/c15-14(16,17)10-4-6-12(18-9-10)19-8-2-1-3-11(19)5-7-13(20)21/h1-4,6,8-9,11H,5,7H2,(H,20,21)/t11-/m1/s1.
What are the key properties of 3-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-2-yl]propanethioic S-acid?
3-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-2-yl]propanethioic S-acid has a molecular weight of 314.33 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-2-yl]propanethioic S-acid is sourced from PubChem (CID 87284989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).