5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione

C10H8F2N2O2S2 — CID 170565198

IUPAC5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
SMILESFc1ccc(F)c(OCSCc2n[nH]c(=S)o2)c1
InChIInChI=1S/C10H8F2N2O2S2/c11-6-1-2-7(12)8(3-6)15-5-18-4-9-13-14-10(17)16-9/h1-3H,4-5H2,(H,14,17)
InChIKeyCKVXOAIQLOMVRE-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.28
Rot. Bonds5

About 5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione

5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 170565198) has the molecular formula C10H8F2N2O2S2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID170565198
Molecular FormulaC10H8F2N2O2S2
Molecular Weight290.32 g/mol
Exact Mass290.00
IUPAC Name5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
SMILESFc1ccc(F)c(OCSCc2n[nH]c(=S)o2)c1
InChIInChI=1S/C10H8F2N2O2S2/c11-6-1-2-7(12)8(3-6)15-5-18-4-9-13-14-10(17)16-9/h1-3H,4-5H2,(H,14,17)
InChIKeyCKVXOAIQLOMVRE-UHFFFAOYSA-N
XLogP3.28
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione (CID 170565198) is 5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione is Fc1ccc(F)c(OCSCc2n[nH]c(=S)o2)c1.
What is the InChIKey of 5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is CKVXOAIQLOMVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O2S2/c11-6-1-2-7(12)8(3-6)15-5-18-4-9-13-14-10(17)16-9/h1-3H,4-5H2,(H,14,17).
What are the key properties of 5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 290.32 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 170565198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).