3-(1,3-oxazol-2-ylsulfanyl)aniline

C9H8N2OS — CID 106921328

IUPAC3-(1,3-oxazol-2-ylsulfanyl)aniline
SMILESNc1cccc(Sc2ncco2)c1
InChIInChI=1S/C9H8N2OS/c10-7-2-1-3-8(6-7)13-9-11-4-5-12-9/h1-6H,10H2
InChIKeyHFDRSOLHCBSKMR-UHFFFAOYSA-N
MW192.24 g/mol
LogP2.41
Rot. Bonds2

About 3-(1,3-oxazol-2-ylsulfanyl)aniline

3-(1,3-oxazol-2-ylsulfanyl)aniline (PubChem CID 106921328) has the molecular formula C9H8N2OS and a molecular weight of 192.24 g/mol. Its IUPAC name is 3-(1,3-oxazol-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name3-(1,3-oxazol-2-ylsulfanyl)aniline
PubChem CID106921328
Molecular FormulaC9H8N2OS
Molecular Weight192.24 g/mol
Exact Mass192.04
IUPAC Name3-(1,3-oxazol-2-ylsulfanyl)aniline
SMILESNc1cccc(Sc2ncco2)c1
InChIInChI=1S/C9H8N2OS/c10-7-2-1-3-8(6-7)13-9-11-4-5-12-9/h1-6H,10H2
InChIKeyHFDRSOLHCBSKMR-UHFFFAOYSA-N
XLogP2.41
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-oxazol-2-ylsulfanyl)aniline?
The IUPAC name of 3-(1,3-oxazol-2-ylsulfanyl)aniline (CID 106921328) is 3-(1,3-oxazol-2-ylsulfanyl)aniline.
What is the SMILES notation for 3-(1,3-oxazol-2-ylsulfanyl)aniline?
The canonical SMILES for 3-(1,3-oxazol-2-ylsulfanyl)aniline is Nc1cccc(Sc2ncco2)c1.
What is the InChIKey of 3-(1,3-oxazol-2-ylsulfanyl)aniline?
The InChIKey is HFDRSOLHCBSKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS/c10-7-2-1-3-8(6-7)13-9-11-4-5-12-9/h1-6H,10H2.
What are the key properties of 3-(1,3-oxazol-2-ylsulfanyl)aniline?
3-(1,3-oxazol-2-ylsulfanyl)aniline has a molecular weight of 192.24 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-oxazol-2-ylsulfanyl)aniline is sourced from PubChem (CID 106921328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).