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

C11H11FN2OS — CID 106921977

IUPAC3-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
SMILESCc1coc(SCc2c(N)cccc2F)n1
InChIInChI=1S/C11H11FN2OS/c1-7-5-15-11(14-7)16-6-8-9(12)3-2-4-10(8)13/h2-5H,6,13H2,1H3
InChIKeyJKQWRYQVQOKJQM-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.00
Rot. Bonds3

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

3-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline (PubChem CID 106921977) has the molecular formula C11H11FN2OS and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name3-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
PubChem CID106921977
Molecular FormulaC11H11FN2OS
Molecular Weight238.29 g/mol
Exact Mass238.06
IUPAC Name3-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
SMILESCc1coc(SCc2c(N)cccc2F)n1
InChIInChI=1S/C11H11FN2OS/c1-7-5-15-11(14-7)16-6-8-9(12)3-2-4-10(8)13/h2-5H,6,13H2,1H3
InChIKeyJKQWRYQVQOKJQM-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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline?
The IUPAC name of 3-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline (CID 106921977) is 3-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline.
What is the SMILES notation for 3-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline?
The canonical SMILES for 3-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline is Cc1coc(SCc2c(N)cccc2F)n1.
What is the InChIKey of 3-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline?
The InChIKey is JKQWRYQVQOKJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2OS/c1-7-5-15-11(14-7)16-6-8-9(12)3-2-4-10(8)13/h2-5H,6,13H2,1H3.
What are the key properties of 3-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline?
3-fluoro-2-[(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-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline is sourced from PubChem (CID 106921977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).