8-methylsulfanyl-6,7-diphenyl-4,5-dihydrobenzo[e][1]benzofuran-9-carbonitrile

C26H19NOS — CID 102178413

IUPAC8-methylsulfanyl-6,7-diphenyl-4,5-dihydrobenzo[e][1]benzofuran-9-carbonitrile
SMILESCSc1c(C#N)c2c(c(-c3ccccc3)c1-c1ccccc1)CCc1occc1-2
InChIInChI=1S/C26H19NOS/c1-29-26-21(16-27)25-19-14-15-28-22(19)13-12-20(25)23(17-8-4-2-5-9-17)24(26)18-10-6-3-7-11-18/h2-11,14-15H,12-13H2,1H3
InChIKeyYBZQBYRITNJASR-UHFFFAOYSA-N
MW393.51 g/mol
LogP6.97
Rot. Bonds3

About 8-methylsulfanyl-6,7-diphenyl-4,5-dihydrobenzo[e][1]benzofuran-9-carbonitrile

8-methylsulfanyl-6,7-diphenyl-4,5-dihydrobenzo[e][1]benzofuran-9-carbonitrile (PubChem CID 102178413) has the molecular formula C26H19NOS and a molecular weight of 393.51 g/mol. Its IUPAC name is 8-methylsulfanyl-6,7-diphenyl-4,5-dihydrobenzo[e][1]benzofuran-9-carbonitrile.

Molecular Properties

Compound Name8-methylsulfanyl-6,7-diphenyl-4,5-dihydrobenzo[e][1]benzofuran-9-carbonitrile
PubChem CID102178413
Molecular FormulaC26H19NOS
Molecular Weight393.51 g/mol
Exact Mass393.12
IUPAC Name8-methylsulfanyl-6,7-diphenyl-4,5-dihydrobenzo[e][1]benzofuran-9-carbonitrile
SMILESCSc1c(C#N)c2c(c(-c3ccccc3)c1-c1ccccc1)CCc1occc1-2
InChIInChI=1S/C26H19NOS/c1-29-26-21(16-27)25-19-14-15-28-22(19)13-12-20(25)23(17-8-4-2-5-9-17)24(26)18-10-6-3-7-11-18/h2-11,14-15H,12-13H2,1H3
InChIKeyYBZQBYRITNJASR-UHFFFAOYSA-N
XLogP6.97
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dimethoxyphenyl)-2-methyl-6-methylsulfanyl-4,5-diphenylbenzonitrile
CID 23628987
5-methylsulfanyl-1,3-diphenylfuro[3,2-e]indazole-4-carbonitrile
CID 46183585
2-propylsulfanyl-4-(trifluoromethyl)-5,6-dihydrofuro[2,3-h]quinoline-3-carbonitrile
CID 18833276
5-methoxy-3-(3-methoxy-4-methylphenyl)-4-methyl-2-methylsulfanyl-6-phenylbenzonitrile
CID 101373117
1-[2-(3,5-dicyano-2-methylsulfanyl-6-oxo-4-phenyl-1-pyridinyl)ethyl]-2-methylsulfanyl-6-oxo-4-phenylpyridine-3,5-dicarbonitrile
CID 102521339
3-amino-1-(4-fluorophenyl)-9,10-dihydrophenanthrene-2,4-dicarbonitrile
CID 102084665
2-methyl-6-oxo-4-phenyl-1H-pyridine-3,5-dicarbonitrile
CID 14269650
3-amino-2-nitro-1-phenyl-9,10-dihydrophenanthrene-4-carbonitrile
CID 14143889
4-methyl-2-phenylbenzene-1,3-dicarbonitrile
CID 90016382
3,6-diphenylbenzene-1,2-dicarbonitrile
CID 10945840
2,3-diphenylbenzene-1,4-dicarbonitrile
CID 174765818
3-fluoro-2-phenylbenzonitrile
CID 46314737

Frequently Asked Questions

What is the IUPAC name of 8-methylsulfanyl-6,7-diphenyl-4,5-dihydrobenzo[e][1]benzofuran-9-carbonitrile?
The IUPAC name of 8-methylsulfanyl-6,7-diphenyl-4,5-dihydrobenzo[e][1]benzofuran-9-carbonitrile (CID 102178413) is 8-methylsulfanyl-6,7-diphenyl-4,5-dihydrobenzo[e][1]benzofuran-9-carbonitrile.
What is the SMILES notation for 8-methylsulfanyl-6,7-diphenyl-4,5-dihydrobenzo[e][1]benzofuran-9-carbonitrile?
The canonical SMILES for 8-methylsulfanyl-6,7-diphenyl-4,5-dihydrobenzo[e][1]benzofuran-9-carbonitrile is CSc1c(C#N)c2c(c(-c3ccccc3)c1-c1ccccc1)CCc1occc1-2.
What is the InChIKey of 8-methylsulfanyl-6,7-diphenyl-4,5-dihydrobenzo[e][1]benzofuran-9-carbonitrile?
The InChIKey is YBZQBYRITNJASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NOS/c1-29-26-21(16-27)25-19-14-15-28-22(19)13-12-20(25)23(17-8-4-2-5-9-17)24(26)18-10-6-3-7-11-18/h2-11,14-15H,12-13H2,1H3.
What are the key properties of 8-methylsulfanyl-6,7-diphenyl-4,5-dihydrobenzo[e][1]benzofuran-9-carbonitrile?
8-methylsulfanyl-6,7-diphenyl-4,5-dihydrobenzo[e][1]benzofuran-9-carbonitrile has a molecular weight of 393.51 g/mol, XLogP of 6.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfanyl-6,7-diphenyl-4,5-dihydrobenzo[e][1]benzofuran-9-carbonitrile is sourced from PubChem (CID 102178413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).