2-methylsulfanyl-5-(trifluoromethylsulfanyl)-1,3-benzoxazole

C9H6F3NOS2 — CID 118820889

IUPAC2-methylsulfanyl-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
SMILESCSc1nc2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C9H6F3NOS2/c1-15-8-13-6-4-5(16-9(10,11)12)2-3-7(6)14-8/h2-4H,1H3
InChIKeyKIONUPNQDQILJB-UHFFFAOYSA-N
MW265.28 g/mol
LogP4.16
Rot. Bonds2

About 2-methylsulfanyl-5-(trifluoromethylsulfanyl)-1,3-benzoxazole

2-methylsulfanyl-5-(trifluoromethylsulfanyl)-1,3-benzoxazole (PubChem CID 118820889) has the molecular formula C9H6F3NOS2 and a molecular weight of 265.28 g/mol. Its IUPAC name is 2-methylsulfanyl-5-(trifluoromethylsulfanyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-methylsulfanyl-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
PubChem CID118820889
Molecular FormulaC9H6F3NOS2
Molecular Weight265.28 g/mol
Exact Mass264.98
IUPAC Name2-methylsulfanyl-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
SMILESCSc1nc2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C9H6F3NOS2/c1-15-8-13-6-4-5(16-9(10,11)12)2-3-7(6)14-8/h2-4H,1H3
InChIKeyKIONUPNQDQILJB-UHFFFAOYSA-N
XLogP4.16
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
The IUPAC name of 2-methylsulfanyl-5-(trifluoromethylsulfanyl)-1,3-benzoxazole (CID 118820889) is 2-methylsulfanyl-5-(trifluoromethylsulfanyl)-1,3-benzoxazole.
What is the SMILES notation for 2-methylsulfanyl-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
The canonical SMILES for 2-methylsulfanyl-5-(trifluoromethylsulfanyl)-1,3-benzoxazole is CSc1nc2cc(SC(F)(F)F)ccc2o1.
What is the InChIKey of 2-methylsulfanyl-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
The InChIKey is KIONUPNQDQILJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NOS2/c1-15-8-13-6-4-5(16-9(10,11)12)2-3-7(6)14-8/h2-4H,1H3.
What are the key properties of 2-methylsulfanyl-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
2-methylsulfanyl-5-(trifluoromethylsulfanyl)-1,3-benzoxazole has a molecular weight of 265.28 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-(trifluoromethylsulfanyl)-1,3-benzoxazole is sourced from PubChem (CID 118820889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).