3-(2-aminoethylsulfanyl)-5-fluoro-1,2-benzoxazole-4-carbonitrile

C10H8FN3OS — CID 18696139

IUPAC3-(2-aminoethylsulfanyl)-5-fluoro-1,2-benzoxazole-4-carbonitrile
SMILESN#Cc1c(F)ccc2onc(SCCN)c12
InChIInChI=1S/C10H8FN3OS/c11-7-1-2-8-9(6(7)5-13)10(14-15-8)16-4-3-12/h1-2H,3-4,12H2
InChIKeyLHHLIDIREUAEMH-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.89
Rot. Bonds3

About 3-(2-aminoethylsulfanyl)-5-fluoro-1,2-benzoxazole-4-carbonitrile

3-(2-aminoethylsulfanyl)-5-fluoro-1,2-benzoxazole-4-carbonitrile (PubChem CID 18696139) has the molecular formula C10H8FN3OS and a molecular weight of 237.26 g/mol. Its IUPAC name is 3-(2-aminoethylsulfanyl)-5-fluoro-1,2-benzoxazole-4-carbonitrile.

Molecular Properties

Compound Name3-(2-aminoethylsulfanyl)-5-fluoro-1,2-benzoxazole-4-carbonitrile
PubChem CID18696139
Molecular FormulaC10H8FN3OS
Molecular Weight237.26 g/mol
Exact Mass237.04
IUPAC Name3-(2-aminoethylsulfanyl)-5-fluoro-1,2-benzoxazole-4-carbonitrile
SMILESN#Cc1c(F)ccc2onc(SCCN)c12
InChIInChI=1S/C10H8FN3OS/c11-7-1-2-8-9(6(7)5-13)10(14-15-8)16-4-3-12/h1-2H,3-4,12H2
InChIKeyLHHLIDIREUAEMH-UHFFFAOYSA-N
XLogP1.89
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfanyl)-5-fluoro-1,2-benzoxazole-4-carbonitrile?
The IUPAC name of 3-(2-aminoethylsulfanyl)-5-fluoro-1,2-benzoxazole-4-carbonitrile (CID 18696139) is 3-(2-aminoethylsulfanyl)-5-fluoro-1,2-benzoxazole-4-carbonitrile.
What is the SMILES notation for 3-(2-aminoethylsulfanyl)-5-fluoro-1,2-benzoxazole-4-carbonitrile?
The canonical SMILES for 3-(2-aminoethylsulfanyl)-5-fluoro-1,2-benzoxazole-4-carbonitrile is N#Cc1c(F)ccc2onc(SCCN)c12.
What is the InChIKey of 3-(2-aminoethylsulfanyl)-5-fluoro-1,2-benzoxazole-4-carbonitrile?
The InChIKey is LHHLIDIREUAEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3OS/c11-7-1-2-8-9(6(7)5-13)10(14-15-8)16-4-3-12/h1-2H,3-4,12H2.
What are the key properties of 3-(2-aminoethylsulfanyl)-5-fluoro-1,2-benzoxazole-4-carbonitrile?
3-(2-aminoethylsulfanyl)-5-fluoro-1,2-benzoxazole-4-carbonitrile has a molecular weight of 237.26 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfanyl)-5-fluoro-1,2-benzoxazole-4-carbonitrile is sourced from PubChem (CID 18696139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).