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

C12H9FN2OS — CID 99825618

IUPAC2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCc1coc(SCc2ccc(F)c(C#N)c2)n1
InChIInChI=1S/C12H9FN2OS/c1-8-6-16-12(15-8)17-7-9-2-3-11(13)10(4-9)5-14/h2-4,6H,7H2,1H3
InChIKeyKRVSAJJUUUGAHP-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.29
Rot. Bonds3

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

2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 99825618) has the molecular formula C12H9FN2OS and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile
PubChem CID99825618
Molecular FormulaC12H9FN2OS
Molecular Weight248.28 g/mol
Exact Mass248.04
IUPAC Name2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCc1coc(SCc2ccc(F)c(C#N)c2)n1
InChIInChI=1S/C12H9FN2OS/c1-8-6-16-12(15-8)17-7-9-2-3-11(13)10(4-9)5-14/h2-4,6H,7H2,1H3
InChIKeyKRVSAJJUUUGAHP-UHFFFAOYSA-N
XLogP3.29
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile (CID 99825618) is 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile is Cc1coc(SCc2ccc(F)c(C#N)c2)n1.
What is the InChIKey of 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is KRVSAJJUUUGAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2OS/c1-8-6-16-12(15-8)17-7-9-2-3-11(13)10(4-9)5-14/h2-4,6H,7H2,1H3.
What are the key properties of 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile?
2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 248.28 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 99825618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).