2-(3-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole

C14H9F3N2OS — CID 66879594

IUPAC2-(3-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCSc1cnccc1-c1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C14H9F3N2OS/c1-21-12-7-18-5-4-9(12)13-19-10-6-8(14(15,16)17)2-3-11(10)20-13/h2-7H,1H3
InChIKeyVFFAGHUKNAOKQB-UHFFFAOYSA-N
MW310.30 g/mol
LogP4.63
Rot. Bonds2

About 2-(3-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole

2-(3-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 66879594) has the molecular formula C14H9F3N2OS and a molecular weight of 310.30 g/mol. Its IUPAC name is 2-(3-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID66879594
Molecular FormulaC14H9F3N2OS
Molecular Weight310.30 g/mol
Exact Mass310.04
IUPAC Name2-(3-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCSc1cnccc1-c1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C14H9F3N2OS/c1-21-12-7-18-5-4-9(12)13-19-10-6-8(14(15,16)17)2-3-11(10)20-13/h2-7H,1H3
InChIKeyVFFAGHUKNAOKQB-UHFFFAOYSA-N
XLogP4.63
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-(3-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole (CID 66879594) is 2-(3-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole is CSc1cnccc1-c1nc2cc(C(F)(F)F)ccc2o1.
What is the InChIKey of 2-(3-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is VFFAGHUKNAOKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2OS/c1-21-12-7-18-5-4-9(12)13-19-10-6-8(14(15,16)17)2-3-11(10)20-13/h2-7H,1H3.
What are the key properties of 2-(3-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
2-(3-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 310.30 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 66879594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).