3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-[(1R)-1-hydroxyethyl]benzonitrile

C14H14N2O2S — CID 106927024

IUPAC3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-[(1R)-1-hydroxyethyl]benzonitrile
SMILESCc1nc(Sc2cc(C#N)ccc2[C@@H](C)O)oc1C
InChIInChI=1S/C14H14N2O2S/c1-8-10(3)18-14(16-8)19-13-6-11(7-15)4-5-12(13)9(2)17/h4-6,9,17H,1-3H3/t9-/m1/s1
InChIKeyRALRXMLQPFODLA-SECBINFHSA-N
MW274.35 g/mol
LogP3.37
Rot. Bonds3

About 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-[(1R)-1-hydroxyethyl]benzonitrile

3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-[(1R)-1-hydroxyethyl]benzonitrile (PubChem CID 106927024) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-[(1R)-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-[(1R)-1-hydroxyethyl]benzonitrile
PubChem CID106927024
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-[(1R)-1-hydroxyethyl]benzonitrile
SMILESCc1nc(Sc2cc(C#N)ccc2[C@@H](C)O)oc1C
InChIInChI=1S/C14H14N2O2S/c1-8-10(3)18-14(16-8)19-13-6-11(7-15)4-5-12(13)9(2)17/h4-6,9,17H,1-3H3/t9-/m1/s1
InChIKeyRALRXMLQPFODLA-SECBINFHSA-N
XLogP3.37
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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4-(1-hydroxyethyl)-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile
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3-(3-hydroxybutan-2-ylsulfanyl)-4-(1-hydroxyethyl)benzonitrile
CID 107772290
4-[(1S)-1-hydroxyethyl]-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile
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4-[(1R)-1-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 113431913
3-cyclopentylsulfanyl-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 113372987
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]quinoline-4-carbonitrile
CID 106922446
4-[(1R)-1-hydroxyethyl]-3-(2-methyloxolan-3-yl)sulfanylbenzonitrile
CID 107761950
3-(cyclopentylmethylsulfanyl)-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 113372989
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]pyridazine-4-carbonitrile
CID 106922431
4-amino-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
CID 106921522

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-[(1R)-1-hydroxyethyl]benzonitrile?
The IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-[(1R)-1-hydroxyethyl]benzonitrile (CID 106927024) is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-[(1R)-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-[(1R)-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-[(1R)-1-hydroxyethyl]benzonitrile is Cc1nc(Sc2cc(C#N)ccc2[C@@H](C)O)oc1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-[(1R)-1-hydroxyethyl]benzonitrile?
The InChIKey is RALRXMLQPFODLA-SECBINFHSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-8-10(3)18-14(16-8)19-13-6-11(7-15)4-5-12(13)9(2)17/h4-6,9,17H,1-3H3/t9-/m1/s1.
What are the key properties of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-[(1R)-1-hydroxyethyl]benzonitrile?
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-[(1R)-1-hydroxyethyl]benzonitrile has a molecular weight of 274.35 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-[(1R)-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 106927024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).