6-methyl-2-[[(1R,2R,4R)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyridine-3-carbonitrile

C17H20N2OS — CID 98152572

IUPAC6-methyl-2-[[(1R,2R,4R)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(S[C@H]2C(=O)[C@@H]3CC[C@]2(C)C3(C)C)n1
InChIInChI=1S/C17H20N2OS/c1-10-5-6-11(9-18)15(19-10)21-14-13(20)12-7-8-17(14,4)16(12,2)3/h5-6,12,14H,7-8H2,1-4H3/t12-,14-,17-/m0/s1
InChIKeyORKQVXJKDONAAP-JDFRZJQESA-N
MW300.43 g/mol
LogP3.75
Rot. Bonds2

About 6-methyl-2-[[(1R,2R,4R)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyridine-3-carbonitrile

6-methyl-2-[[(1R,2R,4R)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyridine-3-carbonitrile (PubChem CID 98152572) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 6-methyl-2-[[(1R,2R,4R)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-[[(1R,2R,4R)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyridine-3-carbonitrile
PubChem CID98152572
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name6-methyl-2-[[(1R,2R,4R)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(S[C@H]2C(=O)[C@@H]3CC[C@]2(C)C3(C)C)n1
InChIInChI=1S/C17H20N2OS/c1-10-5-6-11(9-18)15(19-10)21-14-13(20)12-7-8-17(14,4)16(12,2)3/h5-6,12,14H,7-8H2,1-4H3/t12-,14-,17-/m0/s1
InChIKeyORKQVXJKDONAAP-JDFRZJQESA-N
XLogP3.75
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[[(1R,2R,4R)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-2-[[(1R,2R,4R)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyridine-3-carbonitrile (CID 98152572) is 6-methyl-2-[[(1R,2R,4R)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-[[(1R,2R,4R)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-2-[[(1R,2R,4R)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyridine-3-carbonitrile is Cc1ccc(C#N)c(S[C@H]2C(=O)[C@@H]3CC[C@]2(C)C3(C)C)n1.
What is the InChIKey of 6-methyl-2-[[(1R,2R,4R)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyridine-3-carbonitrile?
The InChIKey is ORKQVXJKDONAAP-JDFRZJQESA-N. The full InChI is InChI=1S/C17H20N2OS/c1-10-5-6-11(9-18)15(19-10)21-14-13(20)12-7-8-17(14,4)16(12,2)3/h5-6,12,14H,7-8H2,1-4H3/t12-,14-,17-/m0/s1.
What are the key properties of 6-methyl-2-[[(1R,2R,4R)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyridine-3-carbonitrile?
6-methyl-2-[[(1R,2R,4R)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyridine-3-carbonitrile has a molecular weight of 300.43 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[[(1R,2R,4R)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 98152572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).