ethane;bis(2-methyl-1-benzothiophene-3-carbonitrile)

C24H26N2S2 — CID 165403824

IUPACethane;bis(2-methyl-1-benzothiophene-3-carbonitrile)
SMILESCC.CC.Cc1sc2ccccc2c1C#N.Cc1sc2ccccc2c1C#N
InChIInChI=1S/2C10H7NS.2C2H6/c2*1-7-9(6-11)8-4-2-3-5-10(8)12-7;2*1-2/h2*2-5H,1H3;2*1-2H3
InChIKeySSKBKFLVBHUVEM-UHFFFAOYSA-N
MW406.62 g/mol
LogP8.22
Rot. Bonds

About ethane;bis(2-methyl-1-benzothiophene-3-carbonitrile)

ethane;bis(2-methyl-1-benzothiophene-3-carbonitrile) (PubChem CID 165403824) has the molecular formula C24H26N2S2 and a molecular weight of 406.62 g/mol. Its IUPAC name is ethane;bis(2-methyl-1-benzothiophene-3-carbonitrile).

Molecular Properties

Compound Nameethane;bis(2-methyl-1-benzothiophene-3-carbonitrile)
PubChem CID165403824
Molecular FormulaC24H26N2S2
Molecular Weight406.62 g/mol
Exact Mass406.15
IUPAC Nameethane;bis(2-methyl-1-benzothiophene-3-carbonitrile)
SMILESCC.CC.Cc1sc2ccccc2c1C#N.Cc1sc2ccccc2c1C#N
InChIInChI=1S/2C10H7NS.2C2H6/c2*1-7-9(6-11)8-4-2-3-5-10(8)12-7;2*1-2/h2*2-5H,1H3;2*1-2H3
InChIKeySSKBKFLVBHUVEM-UHFFFAOYSA-N
XLogP8.22
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.62
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dimethyl-1-benzothiophene-3-carbonitrile
CID 84739601
2-methyl-1-benzothiophene-3,6-dicarbonitrile
CID 130898981
5-amino-2-methyl-1-benzothiophene-3-carbonitrile
CID 130954888
6-formyl-2-methyl-1-benzothiophene-3-carbonitrile
CID 130883929
7-bromo-2-methyl-1-benzothiophene-3-carbonitrile
CID 130792711
bis(dibenzothiophene);ethane
CID 143921746
10-methylanthracene-9-carbonitrile
CID 12617916
dibenzothiophene;ethane;molecular hydrogen
CID 145320534
3-(4-methylphenyl)-1-benzothiophene-2-carbonitrile
CID 139640902
2-(3-chlorophenyl)-1-benzothiophene-3-carbonitrile
CID 11311732
2-(4-fluoroanilino)-1-benzothiophene-3-carbonitrile
CID 166635441
3-(3-bromopropyl)-2-methyl-1-benzothiophene
CID 119084208

Frequently Asked Questions

What is the IUPAC name of ethane;bis(2-methyl-1-benzothiophene-3-carbonitrile)?
The IUPAC name of ethane;bis(2-methyl-1-benzothiophene-3-carbonitrile) (CID 165403824) is ethane;bis(2-methyl-1-benzothiophene-3-carbonitrile).
What is the SMILES notation for ethane;bis(2-methyl-1-benzothiophene-3-carbonitrile)?
The canonical SMILES for ethane;bis(2-methyl-1-benzothiophene-3-carbonitrile) is CC.CC.Cc1sc2ccccc2c1C#N.Cc1sc2ccccc2c1C#N.
What is the InChIKey of ethane;bis(2-methyl-1-benzothiophene-3-carbonitrile)?
The InChIKey is SSKBKFLVBHUVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H7NS.2C2H6/c2*1-7-9(6-11)8-4-2-3-5-10(8)12-7;2*1-2/h2*2-5H,1H3;2*1-2H3.
What are the key properties of ethane;bis(2-methyl-1-benzothiophene-3-carbonitrile)?
ethane;bis(2-methyl-1-benzothiophene-3-carbonitrile) has a molecular weight of 406.62 g/mol, XLogP of 8.22, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(2-methyl-1-benzothiophene-3-carbonitrile) is sourced from PubChem (CID 165403824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).