3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol

C12H10ClF3N2O2S — CID 66152775

About 3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol

3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 66152775) has the molecular formula C12H10ClF3N2O2S and a molecular weight of 338.74 g/mol. Its IUPAC name is 3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 66152775
• Molecular Formula: C12H10ClF3N2O2S
• Molecular Weight: 338.74 g/mol
• Exact Mass: 338.01
• IUPAC Name: 3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol
• SMILES: OC(Cc1nc(CSc2ccccc2Cl)no1)C(F)(F)F
• InChI: InChI=1S/C12H10ClF3N2O2S/c13-7-3-1-2-4-8(7)21-6-10-17-11(20-18-10)5-9(19)12(14,15)16/h1-4,9,19H,5-6H2
• InChIKey: WQZKLDRUUGDQSG-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 59.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.74
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol (CID 66152775) is 3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol is OC(Cc1nc(CSc2ccccc2Cl)no1)C(F)(F)F.

What is the InChIKey of 3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol?

The InChIKey is WQZKLDRUUGDQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2O2S/c13-7-3-1-2-4-8(7)21-6-10-17-11(20-18-10)5-9(19)12(14,15)16/h1-4,9,19H,5-6H2.

What are the key properties of 3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol?

3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 338.74 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 66152775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).