ethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate

C10H9ClF3NO2S — CID 2774344

IUPACethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)CSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H9ClF3NO2S/c1-2-17-8(16)5-18-9-7(11)3-6(4-15-9)10(12,13)14/h3-4H,2,5H2,1H3
InChIKeyUDKFFMRSQQNXBU-UHFFFAOYSA-N
MW299.70 g/mol
LogP3.41
Rot. Bonds4

About ethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate

ethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 2774344) has the molecular formula C10H9ClF3NO2S and a molecular weight of 299.70 g/mol. Its IUPAC name is ethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
PubChem CID2774344
Molecular FormulaC10H9ClF3NO2S
Molecular Weight299.70 g/mol
Exact Mass299.00
IUPAC Nameethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)CSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H9ClF3NO2S/c1-2-17-8(16)5-18-9-7(11)3-6(4-15-9)10(12,13)14/h3-4H,2,5H2,1H3
InChIKeyUDKFFMRSQQNXBU-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
Ethyl 2-{[5-(trifluoromethyl)-2-pyridinyl]sulfonyl}acetate
CID 2800626
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
Methyl 3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}propanoate
CID 2348465
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
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 ethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (CID 2774344) is ethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is CCOC(=O)CSc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of ethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is UDKFFMRSQQNXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO2S/c1-2-17-8(16)5-18-9-7(11)3-6(4-15-9)10(12,13)14/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
ethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate 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 ethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 2774344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).