2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline

C12H12FN3OS2 — CID 79971455

IUPAC2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
SMILESNc1ccc(F)cc1-c1nc(C2CSCCS2)no1
InChIInChI=1S/C12H12FN3OS2/c13-7-1-2-9(14)8(5-7)12-15-11(16-17-12)10-6-18-3-4-19-10/h1-2,5,10H,3-4,6,14H2
InChIKeyPVRQXKINBJLNHI-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.98
Rot. Bonds2

About 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline

2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline (PubChem CID 79971455) has the molecular formula C12H12FN3OS2 and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
PubChem CID79971455
Molecular FormulaC12H12FN3OS2
Molecular Weight297.38 g/mol
Exact Mass297.04
IUPAC Name2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
SMILESNc1ccc(F)cc1-c1nc(C2CSCCS2)no1
InChIInChI=1S/C12H12FN3OS2/c13-7-1-2-9(14)8(5-7)12-15-11(16-17-12)10-6-18-3-4-19-10/h1-2,5,10H,3-4,6,14H2
InChIKeyPVRQXKINBJLNHI-UHFFFAOYSA-N
XLogP2.98
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813781
4-fluoro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65421875
4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904174
2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,4-diol
CID 136904175
4,5-difluoro-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80621095
4-fluoro-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 43514752
5-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-ol
CID 79965429
2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 103344533
4-fluoro-3-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80621183
2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 107923647
4-fluoro-2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136693112
4-fluoro-2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62716460

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
The IUPAC name of 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline (CID 79971455) is 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline.
What is the SMILES notation for 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
The canonical SMILES for 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline is Nc1ccc(F)cc1-c1nc(C2CSCCS2)no1.
What is the InChIKey of 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
The InChIKey is PVRQXKINBJLNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3OS2/c13-7-1-2-9(14)8(5-7)12-15-11(16-17-12)10-6-18-3-4-19-10/h1-2,5,10H,3-4,6,14H2.
What are the key properties of 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline has a molecular weight of 297.38 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline is sourced from PubChem (CID 79971455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).