methyl 3-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]sulfanyl]propanoate

C10H9ClF3NO2S — CID 155184944

IUPACmethyl 3-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1ccnc(Cl)c1C(F)(F)F
InChIInChI=1S/C10H9ClF3NO2S/c1-17-7(16)3-5-18-6-2-4-15-9(11)8(6)10(12,13)14/h2,4H,3,5H2,1H3
InChIKeySOZFHSRKXFFTEE-UHFFFAOYSA-N
MW299.70 g/mol
LogP3.41
Rot. Bonds4

About methyl 3-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]sulfanyl]propanoate

methyl 3-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]sulfanyl]propanoate (PubChem CID 155184944) has the molecular formula C10H9ClF3NO2S and a molecular weight of 299.70 g/mol. Its IUPAC name is methyl 3-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]sulfanyl]propanoate
PubChem CID155184944
Molecular FormulaC10H9ClF3NO2S
Molecular Weight299.70 g/mol
Exact Mass299.00
IUPAC Namemethyl 3-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1ccnc(Cl)c1C(F)(F)F
InChIInChI=1S/C10H9ClF3NO2S/c1-17-7(16)3-5-18-6-2-4-15-9(11)8(6)10(12,13)14/h2,4H,3,5H2,1H3
InChIKeySOZFHSRKXFFTEE-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]sulfanyl]propanoate?
The IUPAC name of methyl 3-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]sulfanyl]propanoate (CID 155184944) is methyl 3-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]sulfanyl]propanoate?
The canonical SMILES for methyl 3-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]sulfanyl]propanoate is COC(=O)CCSc1ccnc(Cl)c1C(F)(F)F.
What is the InChIKey of methyl 3-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]sulfanyl]propanoate?
The InChIKey is SOZFHSRKXFFTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO2S/c1-17-7(16)3-5-18-6-2-4-15-9(11)8(6)10(12,13)14/h2,4H,3,5H2,1H3.
What are the key properties of methyl 3-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]sulfanyl]propanoate?
methyl 3-[[2-chloro-3-(trifluoromethyl)-4-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-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]sulfanyl]propanoate is sourced from PubChem (CID 155184944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).