2-[[(3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

C17H20N2O2S — CID 166255223

IUPAC2-[[(3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SC[C@]23CCCC[C@H]2CC(=O)O3)n1
InChIInChI=1S/C17H20N2O2S/c1-11-7-12(2)19-16(14(11)9-18)22-10-17-6-4-3-5-13(17)8-15(20)21-17/h7,13H,3-6,8,10H2,1-2H3/t13-,17+/m0/s1
InChIKeyGOPKIVDFAHWHPJ-SUMWQHHRSA-N
MW316.43 g/mol
LogP3.54
Rot. Bonds3

About 2-[[(3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

2-[[(3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 166255223) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-[[(3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[(3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID166255223
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name2-[[(3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SC[C@]23CCCC[C@H]2CC(=O)O3)n1
InChIInChI=1S/C17H20N2O2S/c1-11-7-12(2)19-16(14(11)9-18)22-10-17-6-4-3-5-13(17)8-15(20)21-17/h7,13H,3-6,8,10H2,1-2H3/t13-,17+/m0/s1
InChIKeyGOPKIVDFAHWHPJ-SUMWQHHRSA-N
XLogP3.54
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[(3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[[(3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (CID 166255223) is 2-[[(3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[[(3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[[(3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SC[C@]23CCCC[C@H]2CC(=O)O3)n1.
What is the InChIKey of 2-[[(3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is GOPKIVDFAHWHPJ-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-11-7-12(2)19-16(14(11)9-18)22-10-17-6-4-3-5-13(17)8-15(20)21-17/h7,13H,3-6,8,10H2,1-2H3/t13-,17+/m0/s1.
What are the key properties of 2-[[(3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
2-[[(3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 316.43 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 166255223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).