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

C11H11FN2OS — CID 106921979

IUPAC3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
SMILESCc1coc(SCc2cc(N)cc(F)c2)n1
InChIInChI=1S/C11H11FN2OS/c1-7-5-15-11(14-7)16-6-8-2-9(12)4-10(13)3-8/h2-5H,6,13H2,1H3
InChIKeyWZJMNLGDJIFSIL-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.00
Rot. Bonds3

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

3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline (PubChem CID 106921979) has the molecular formula C11H11FN2OS and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
PubChem CID106921979
Molecular FormulaC11H11FN2OS
Molecular Weight238.29 g/mol
Exact Mass238.06
IUPAC Name3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
SMILESCc1coc(SCc2cc(N)cc(F)c2)n1
InChIInChI=1S/C11H11FN2OS/c1-7-5-15-11(14-7)16-6-8-2-9(12)4-10(13)3-8/h2-5H,6,13H2,1H3
InChIKeyWZJMNLGDJIFSIL-UHFFFAOYSA-N
XLogP3.00
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.00
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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 9423614
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9422950
2-[(3-Fluoro-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
CID 106921284
2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)aniline
CID 106921458
5-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921465
3-Fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921482
4-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline
CID 106921526
3-Fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921530
4-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921533
4-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline
CID 106921545
5-Fluoro-4-methyl-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921571
3,4-Difluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921578

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline?
The IUPAC name of 3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline (CID 106921979) is 3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline.
What is the SMILES notation for 3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline?
The canonical SMILES for 3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline is Cc1coc(SCc2cc(N)cc(F)c2)n1.
What is the InChIKey of 3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline?
The InChIKey is WZJMNLGDJIFSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2OS/c1-7-5-15-11(14-7)16-6-8-2-9(12)4-10(13)3-8/h2-5H,6,13H2,1H3.
What are the key properties of 3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline?
3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline has a molecular weight of 238.29 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline is sourced from PubChem (CID 106921979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).