3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid

C9H7ClF3NO2S — CID 24701173

IUPAC3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C9H7ClF3NO2S/c10-6-3-5(9(11,12)13)4-14-8(6)17-2-1-7(15)16/h3-4H,1-2H2,(H,15,16)
InChIKeyFRWPUNSFSHFMPU-UHFFFAOYSA-N
MW285.67 g/mol
LogP3.32
Rot. Bonds4

About 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid (PubChem CID 24701173) has the molecular formula C9H7ClF3NO2S and a molecular weight of 285.67 g/mol. Its IUPAC name is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
PubChem CID24701173
Molecular FormulaC9H7ClF3NO2S
Molecular Weight285.67 g/mol
Exact Mass284.98
IUPAC Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C9H7ClF3NO2S/c10-6-3-5(9(11,12)13)4-14-8(6)17-2-1-7(15)16/h3-4H,1-2H2,(H,15,16)
InChIKeyFRWPUNSFSHFMPU-UHFFFAOYSA-N
XLogP3.32
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.67
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-{[5-(Trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid
CID 706722
2-[(3,5-Dichloro-2-pyridinyl)sulfonyl]acetic acid
CID 1479657
N-carbamoyl-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanylpropanamide
CID 3905338
Methyl 3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}propanoate
CID 2348465
1-(2-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetyl)piperidine-4-carboxylic acid
CID 2392925
3-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxolan-2-one
CID 16253542
2-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-sulfanyl}acetic acid
CID 2773906
2-(3-Chloro-5-(trifluoromethyl)pyridin-2-ylsulfanyl)ethylamine
CID 4962394
2-(6-Chloro-4-(trifluoromethyl)pyridin-2-ylsulfanyl)acetic acid
CID 50998861
2-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-sulfanyl}acetonitrile
CID 2773907
Ethyl 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetate
CID 2774344
{[3-(Trifluoromethyl)pyridin-2-yl]thio}acetic acid
CID 3755251

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid (CID 24701173) is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid is O=C(O)CCSc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
The InChIKey is FRWPUNSFSHFMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO2S/c10-6-3-5(9(11,12)13)4-14-8(6)17-2-1-7(15)16/h3-4H,1-2H2,(H,15,16).
What are the key properties of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid has a molecular weight of 285.67 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid is sourced from PubChem (CID 24701173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).