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

C13H11FN2OS — CID 103758868

IUPAC5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzonitrile
SMILESCc1nc(SCc2ccc(F)c(C#N)c2)oc1C
InChIInChI=1S/C13H11FN2OS/c1-8-9(2)17-13(16-8)18-7-10-3-4-12(14)11(5-10)6-15/h3-5H,7H2,1-2H3
InChIKeyIXYCEJWZMJBBIC-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.59
Rot. Bonds3

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

5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzonitrile (PubChem CID 103758868) has the molecular formula C13H11FN2OS and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzonitrile
PubChem CID103758868
Molecular FormulaC13H11FN2OS
Molecular Weight262.31 g/mol
Exact Mass262.06
IUPAC Name5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzonitrile
SMILESCc1nc(SCc2ccc(F)c(C#N)c2)oc1C
InChIInChI=1S/C13H11FN2OS/c1-8-9(2)17-13(16-8)18-7-10-3-4-12(14)11(5-10)6-15/h3-5H,7H2,1-2H3
InChIKeyIXYCEJWZMJBBIC-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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Related Compounds

2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 9457338
1-(2,5-Difluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-1-one
CID 53587719
2-[(2-Chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
CID 56735164
2-[(2-Bromo-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
CID 60436690
2-[(2,3-Difluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
CID 60436709
2-[(3-Bromo-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
CID 60522873
3-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile
CID 94147600
(2S)-1-(2,5-difluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-1-one
CID 95307635
(2R)-1-(2,5-difluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-1-one
CID 95307636
2-Fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile
CID 99825618
4-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile
CID 103520148
4-Fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile
CID 103520157

Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzonitrile (CID 103758868) is 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzonitrile is Cc1nc(SCc2ccc(F)c(C#N)c2)oc1C.
What is the InChIKey of 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzonitrile?
The InChIKey is IXYCEJWZMJBBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2OS/c1-8-9(2)17-13(16-8)18-7-10-3-4-12(14)11(5-10)6-15/h3-5H,7H2,1-2H3.
What are the key properties of 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzonitrile?
5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-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 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 103758868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).