methyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate

C10H9ClF3NO2S — CID 2348465

IUPACmethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H9ClF3NO2S/c1-17-8(16)2-3-18-9-7(11)4-6(5-15-9)10(12,13)14/h4-5H,2-3H2,1H3
InChIKeyQEZCOVLYUYGUQL-UHFFFAOYSA-N
MW299.70 g/mol
LogP3.41
Rot. Bonds4

About methyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate

methyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate (PubChem CID 2348465) has the molecular formula C10H9ClF3NO2S and a molecular weight of 299.70 g/mol. Its IUPAC name is methyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate
PubChem CID2348465
Molecular FormulaC10H9ClF3NO2S
Molecular Weight299.70 g/mol
Exact Mass299.00
IUPAC Namemethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H9ClF3NO2S/c1-17-8(16)2-3-18-9-7(11)4-6(5-15-9)10(12,13)14/h4-5H,2-3H2,1H3
InChIKeyQEZCOVLYUYGUQL-UHFFFAOYSA-N
XLogP3.41
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.70
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-[(3,5-dichloro-2-pyridinyl)sulfonyl]acetate
CID 1479651
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 2484295
N-(tert-butylcarbamoyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 3997484
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 2484307
N-carbamoyl-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanylpropanamide
CID 3905338
1-({[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]thio}acetyl)piperidine-4-carboxylic acid
CID 2392925
3-Chloro-2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 2744943
2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 4856430
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 16196898
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate?
The IUPAC name of methyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate (CID 2348465) is methyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate?
The canonical SMILES for methyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate is COC(=O)CCSc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of methyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate?
The InChIKey is QEZCOVLYUYGUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO2S/c1-17-8(16)2-3-18-9-7(11)4-6(5-15-9)10(12,13)14/h4-5H,2-3H2,1H3.
What are the key properties of methyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate?
methyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate has a molecular weight of 299.70 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate is sourced from PubChem (CID 2348465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).