2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl 4-methylbenzoate

C16H14F3NO2S — CID 2800622

IUPAC2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCSc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C16H14F3NO2S/c1-11-2-4-12(5-3-11)15(21)22-8-9-23-14-7-6-13(10-20-14)16(17,18)19/h2-7,10H,8-9H2,1H3
InChIKeyURDOTAHPWWITLZ-UHFFFAOYSA-N
MW341.35 g/mol
LogP4.36
Rot. Bonds5

About 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl 4-methylbenzoate

2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl 4-methylbenzoate (PubChem CID 2800622) has the molecular formula C16H14F3NO2S and a molecular weight of 341.35 g/mol. Its IUPAC name is 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl 4-methylbenzoate.

Molecular Properties

Compound Name2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl 4-methylbenzoate
PubChem CID2800622
Molecular FormulaC16H14F3NO2S
Molecular Weight341.35 g/mol
Exact Mass341.07
IUPAC Name2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCSc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C16H14F3NO2S/c1-11-2-4-12(5-3-11)15(21)22-8-9-23-14-7-6-13(10-20-14)16(17,18)19/h2-7,10H,8-9H2,1H3
InChIKeyURDOTAHPWWITLZ-UHFFFAOYSA-N
XLogP4.36
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl 4-methylbenzoate?
The IUPAC name of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl 4-methylbenzoate (CID 2800622) is 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl 4-methylbenzoate.
What is the SMILES notation for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl 4-methylbenzoate?
The canonical SMILES for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl 4-methylbenzoate is Cc1ccc(C(=O)OCCSc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl 4-methylbenzoate?
The InChIKey is URDOTAHPWWITLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2S/c1-11-2-4-12(5-3-11)15(21)22-8-9-23-14-7-6-13(10-20-14)16(17,18)19/h2-7,10H,8-9H2,1H3.
What are the key properties of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl 4-methylbenzoate?
2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl 4-methylbenzoate has a molecular weight of 341.35 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl 4-methylbenzoate is sourced from PubChem (CID 2800622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).