2-(methylsulfanylmethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,3,4-oxadiazole

C7H9F3N2OS2 — CID 97068989

IUPAC2-(methylsulfanylmethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,3,4-oxadiazole
SMILESCSCc1nnc(S[C@@H](C)C(F)(F)F)o1
InChIInChI=1S/C7H9F3N2OS2/c1-4(7(8,9)10)15-6-12-11-5(13-6)3-14-2/h4H,3H2,1-2H3/t4-/m0/s1
InChIKeyWFESMUGSWCXVCJ-BYPYZUCNSA-N
MW258.29 g/mol
LogP2.98
Rot. Bonds4

About 2-(methylsulfanylmethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,3,4-oxadiazole

2-(methylsulfanylmethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,3,4-oxadiazole (PubChem CID 97068989) has the molecular formula C7H9F3N2OS2 and a molecular weight of 258.29 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,3,4-oxadiazole
PubChem CID97068989
Molecular FormulaC7H9F3N2OS2
Molecular Weight258.29 g/mol
Exact Mass258.01
IUPAC Name2-(methylsulfanylmethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,3,4-oxadiazole
SMILESCSCc1nnc(S[C@@H](C)C(F)(F)F)o1
InChIInChI=1S/C7H9F3N2OS2/c1-4(7(8,9)10)15-6-12-11-5(13-6)3-14-2/h4H,3H2,1-2H3/t4-/m0/s1
InChIKeyWFESMUGSWCXVCJ-BYPYZUCNSA-N
XLogP2.98
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-(methylsulfanylmethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,3,4-oxadiazole (CID 97068989) is 2-(methylsulfanylmethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(methylsulfanylmethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(methylsulfanylmethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,3,4-oxadiazole is CSCc1nnc(S[C@@H](C)C(F)(F)F)o1.
What is the InChIKey of 2-(methylsulfanylmethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,3,4-oxadiazole?
The InChIKey is WFESMUGSWCXVCJ-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H9F3N2OS2/c1-4(7(8,9)10)15-6-12-11-5(13-6)3-14-2/h4H,3H2,1-2H3/t4-/m0/s1.
What are the key properties of 2-(methylsulfanylmethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,3,4-oxadiazole?
2-(methylsulfanylmethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,3,4-oxadiazole has a molecular weight of 258.29 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 97068989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).