5-acetyl-2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-6-methylpyridine-3-carbonitrile

C13H12Cl2N2OS — CID 51545387

IUPAC5-acetyl-2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-6-methylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SC[C@H]2CC2(Cl)Cl)nc1C
InChIInChI=1S/C13H12Cl2N2OS/c1-7-11(8(2)18)3-9(5-16)12(17-7)19-6-10-4-13(10,14)15/h3,10H,4,6H2,1-2H3/t10-/m1/s1
InChIKeyLDJRPNQDCAFRPS-SNVBAGLBSA-N
MW315.23 g/mol
LogP3.75
Rot. Bonds4

About 5-acetyl-2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-6-methylpyridine-3-carbonitrile

5-acetyl-2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-6-methylpyridine-3-carbonitrile (PubChem CID 51545387) has the molecular formula C13H12Cl2N2OS and a molecular weight of 315.23 g/mol. Its IUPAC name is 5-acetyl-2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-6-methylpyridine-3-carbonitrile
PubChem CID51545387
Molecular FormulaC13H12Cl2N2OS
Molecular Weight315.23 g/mol
Exact Mass314.00
IUPAC Name5-acetyl-2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-6-methylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SC[C@H]2CC2(Cl)Cl)nc1C
InChIInChI=1S/C13H12Cl2N2OS/c1-7-11(8(2)18)3-9(5-16)12(17-7)19-6-10-4-13(10,14)15/h3,10H,4,6H2,1-2H3/t10-/m1/s1
InChIKeyLDJRPNQDCAFRPS-SNVBAGLBSA-N
XLogP3.75
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-6-methylpyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-6-methylpyridine-3-carbonitrile (CID 51545387) is 5-acetyl-2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-6-methylpyridine-3-carbonitrile is CC(=O)c1cc(C#N)c(SC[C@H]2CC2(Cl)Cl)nc1C.
What is the InChIKey of 5-acetyl-2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-6-methylpyridine-3-carbonitrile?
The InChIKey is LDJRPNQDCAFRPS-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H12Cl2N2OS/c1-7-11(8(2)18)3-9(5-16)12(17-7)19-6-10-4-13(10,14)15/h3,10H,4,6H2,1-2H3/t10-/m1/s1.
What are the key properties of 5-acetyl-2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-6-methylpyridine-3-carbonitrile?
5-acetyl-2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-6-methylpyridine-3-carbonitrile has a molecular weight of 315.23 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 51545387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).