3-fluoro-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)aniline

C9H8FN3OS — CID 43303777

IUPAC3-fluoro-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCc2ncon2)c(F)c1
InChIInChI=1S/C9H8FN3OS/c10-7-3-6(11)1-2-8(7)15-4-9-12-5-14-13-9/h1-3,5H,4,11H2
InChIKeyKHIZGTDQBUQQPD-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.08
Rot. Bonds3

About 3-fluoro-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)aniline

3-fluoro-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)aniline (PubChem CID 43303777) has the molecular formula C9H8FN3OS and a molecular weight of 225.25 g/mol. Its IUPAC name is 3-fluoro-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)aniline
PubChem CID43303777
Molecular FormulaC9H8FN3OS
Molecular Weight225.25 g/mol
Exact Mass225.04
IUPAC Name3-fluoro-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCc2ncon2)c(F)c1
InChIInChI=1S/C9H8FN3OS/c10-7-3-6(11)1-2-8(7)15-4-9-12-5-14-13-9/h1-3,5H,4,11H2
InChIKeyKHIZGTDQBUQQPD-UHFFFAOYSA-N
XLogP2.08
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-fluoroaniline
CID 114218156
4-[(2,6-difluorophenyl)methylsulfanyl]-3-fluoroaniline
CID 114930393
4-(2-aminoethylsulfanyl)-3-fluoroaniline
CID 61320399
3-fluoro-4-(1,3-thiazol-4-ylmethylsulfanyl)aniline
CID 43303709
4-[(3,4-dichlorophenyl)methylsulfanyl]-3-fluoroaniline
CID 43303504
4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-fluoroaniline
CID 116519558
4-amino-2-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 114182826
4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline
CID 43303356
2-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 64767748
3-fluoro-4-(methoxymethylsulfanyl)aniline
CID 65364452
3-fluoro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 43303385
4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-fluoroaniline
CID 43303490

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)aniline?
The IUPAC name of 3-fluoro-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)aniline (CID 43303777) is 3-fluoro-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)aniline.
What is the SMILES notation for 3-fluoro-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)aniline?
The canonical SMILES for 3-fluoro-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)aniline is Nc1ccc(SCc2ncon2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)aniline?
The InChIKey is KHIZGTDQBUQQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3OS/c10-7-3-6(11)1-2-8(7)15-4-9-12-5-14-13-9/h1-3,5H,4,11H2.
What are the key properties of 3-fluoro-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)aniline?
3-fluoro-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)aniline has a molecular weight of 225.25 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)aniline is sourced from PubChem (CID 43303777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).