3-[1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]aniline

C15H14N2OS — CID 61262396

IUPAC3-[1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]aniline
SMILESCC(Sc1nc2ccccc2o1)c1cccc(N)c1
InChIInChI=1S/C15H14N2OS/c1-10(11-5-4-6-12(16)9-11)19-15-17-13-7-2-3-8-14(13)18-15/h2-10H,16H2,1H3
InChIKeyUQMFABLEAOJQGC-UHFFFAOYSA-N
MW270.36 g/mol
LogP4.26
Rot. Bonds3

About 3-[1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]aniline

3-[1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]aniline (PubChem CID 61262396) has the molecular formula C15H14N2OS and a molecular weight of 270.36 g/mol. Its IUPAC name is 3-[1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]aniline.

Molecular Properties

Compound Name3-[1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]aniline
PubChem CID61262396
Molecular FormulaC15H14N2OS
Molecular Weight270.36 g/mol
Exact Mass270.08
IUPAC Name3-[1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]aniline
SMILESCC(Sc1nc2ccccc2o1)c1cccc(N)c1
InChIInChI=1S/C15H14N2OS/c1-10(11-5-4-6-12(16)9-11)19-15-17-13-7-2-3-8-14(13)18-15/h2-10H,16H2,1H3
InChIKeyUQMFABLEAOJQGC-UHFFFAOYSA-N
XLogP4.26
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol
CID 79033827
3-(1,3-benzoxazol-2-ylsulfanyl)butan-1-amine
CID 60915392
2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3-benzoxazole
CID 75869002
3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]butan-2-ol
CID 107770293
3-(1-pyrimidin-2-ylsulfanylethyl)aniline
CID 61262589
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-6-amine
CID 107747829
3-(1-pyridin-2-ylsulfanylethyl)aniline
CID 61261842
2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-2-phenylethanamine
CID 62578943
2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid
CID 3769169
3-(1,3-benzoxazol-2-ylsulfanyl)pentan-1-amine
CID 43530609
2-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,3-benzoxazole
CID 46435086

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]aniline?
The IUPAC name of 3-[1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]aniline (CID 61262396) is 3-[1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]aniline.
What is the SMILES notation for 3-[1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]aniline?
The canonical SMILES for 3-[1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]aniline is CC(Sc1nc2ccccc2o1)c1cccc(N)c1.
What is the InChIKey of 3-[1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]aniline?
The InChIKey is UQMFABLEAOJQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS/c1-10(11-5-4-6-12(16)9-11)19-15-17-13-7-2-3-8-14(13)18-15/h2-10H,16H2,1H3.
What are the key properties of 3-[1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]aniline?
3-[1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]aniline has a molecular weight of 270.36 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]aniline is sourced from PubChem (CID 61262396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).