2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline

C12H14N2OS — CID 106922275

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
SMILESCc1nc(SCc2ccccc2N)oc1C
InChIInChI=1S/C12H14N2OS/c1-8-9(2)15-12(14-8)16-7-10-5-3-4-6-11(10)13/h3-6H,7,13H2,1-2H3
InChIKeyPJJQWLLRXRRWTR-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.17
Rot. Bonds3

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline (PubChem CID 106922275) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
PubChem CID106922275
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
SMILESCc1nc(SCc2ccccc2N)oc1C
InChIInChI=1S/C12H14N2OS/c1-8-9(2)15-12(14-8)16-7-10-5-3-4-6-11(10)13/h3-6H,7,13H2,1-2H3
InChIKeyPJJQWLLRXRRWTR-UHFFFAOYSA-N
XLogP3.17
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.17
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-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-N-methylpyridin-2-amine
CID 106925655
4-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106922285
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106926190
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107118434
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]pyridin-2-amine
CID 106925657
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylaniline
CID 106921700
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-2-methylaniline
CID 79143672
[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluorophenyl]boronic acid
CID 106924383
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine
CID 106922240
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 62268189
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(2-ethylphenyl)acetamide
CID 6472287
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-fluoroaniline
CID 107349771

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline (CID 106922275) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline is Cc1nc(SCc2ccccc2N)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline?
The InChIKey is PJJQWLLRXRRWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-8-9(2)15-12(14-8)16-7-10-5-3-4-6-11(10)13/h3-6H,7,13H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline has a molecular weight of 234.32 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline is sourced from PubChem (CID 106922275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).