3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline

C11H12N2OS — CID 79134396

IUPAC3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
SMILESCc1cc(CSc2cccc(N)c2)no1
InChIInChI=1S/C11H12N2OS/c1-8-5-10(13-14-8)7-15-11-4-2-3-9(12)6-11/h2-6H,7,12H2,1H3
InChIKeyMISCMRAUHXLNRG-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.86
Rot. Bonds3

About 3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline

3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline (PubChem CID 79134396) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
PubChem CID79134396
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
SMILESCc1cc(CSc2cccc(N)c2)no1
InChIInChI=1S/C11H12N2OS/c1-8-5-10(13-14-8)7-15-11-4-2-3-9(12)6-11/h2-6H,7,12H2,1H3
InChIKeyMISCMRAUHXLNRG-UHFFFAOYSA-N
XLogP2.86
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 79134577
2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 79146896
3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79134305
3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 43305486
3-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 43304882
3-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]aniline
CID 79134488
3-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline
CID 79133399
3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]aniline
CID 79133760
3-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline
CID 102881464
3-[(5-bromo-2-pyridinyl)methylsulfanyl]aniline
CID 104798026
2-[(3-methylphenyl)sulfanylmethyl]pyridin-4-amine
CID 79259714
3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline
CID 79127898

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline?
The IUPAC name of 3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline (CID 79134396) is 3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline is Cc1cc(CSc2cccc(N)c2)no1.
What is the InChIKey of 3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline?
The InChIKey is MISCMRAUHXLNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-8-5-10(13-14-8)7-15-11-4-2-3-9(12)6-11/h2-6H,7,12H2,1H3.
What are the key properties of 3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline?
3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline has a molecular weight of 220.30 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79134396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).