2-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

C16H15N3O3S — CID 6930012

IUPAC2-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SC[C@H](O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H15N3O3S/c1-10-6-11(2)18-16(14(10)8-17)23-9-15(20)12-4-3-5-13(7-12)19(21)22/h3-7,15,20H,9H2,1-2H3/t15-/m0/s1
InChIKeyARUKNEAOFLFZIG-HNNXBMFYSA-N
MW329.38 g/mol
LogP3.30
Rot. Bonds5

About 2-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

2-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 6930012) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
PubChem CID6930012
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name2-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SC[C@H](O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H15N3O3S/c1-10-6-11(2)18-16(14(10)8-17)23-9-15(20)12-4-3-5-13(7-12)19(21)22/h3-7,15,20H,9H2,1-2H3/t15-/m0/s1
InChIKeyARUKNEAOFLFZIG-HNNXBMFYSA-N
XLogP3.30
TPSA100.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (CID 6930012) is 2-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SC[C@H](O)c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is ARUKNEAOFLFZIG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-10-6-11(2)18-16(14(10)8-17)23-9-15(20)12-4-3-5-13(7-12)19(21)22/h3-7,15,20H,9H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
2-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 329.38 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 6930012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).