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

C13H11FN2OS — CID 94147600

IUPAC3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESCc1nc(SCc2cc(C#N)ccc2F)oc1C
InChIInChI=1S/C13H11FN2OS/c1-8-9(2)17-13(16-8)18-7-11-5-10(6-15)3-4-12(11)14/h3-5H,7H2,1-2H3
InChIKeyKQGHOEVKCQMTAU-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.59
Rot. Bonds3

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

3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile (PubChem CID 94147600) has the molecular formula C13H11FN2OS and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile
PubChem CID94147600
Molecular FormulaC13H11FN2OS
Molecular Weight262.31 g/mol
Exact Mass262.06
IUPAC Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESCc1nc(SCc2cc(C#N)ccc2F)oc1C
InChIInChI=1S/C13H11FN2OS/c1-8-9(2)17-13(16-8)18-7-11-5-10(6-15)3-4-12(11)14/h3-5H,7H2,1-2H3
InChIKeyKQGHOEVKCQMTAU-UHFFFAOYSA-N
XLogP3.59
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile (CID 94147600) is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile is Cc1nc(SCc2cc(C#N)ccc2F)oc1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile?
The InChIKey is KQGHOEVKCQMTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2OS/c1-8-9(2)17-13(16-8)18-7-11-5-10(6-15)3-4-12(11)14/h3-5H,7H2,1-2H3.
What are the key properties of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile?
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile has a molecular weight of 262.31 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 94147600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).