2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylbenzonitrile

C16H13NO2S — CID 107931011

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylbenzonitrile
SMILESCc1ccc(Sc2ccc3c(c2)OCCO3)c(C#N)c1
InChIInChI=1S/C16H13NO2S/c1-11-2-5-16(12(8-11)10-17)20-13-3-4-14-15(9-13)19-7-6-18-14/h2-5,8-9H,6-7H2,1H3
InChIKeyUCYNUMFETQLPPQ-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.79
Rot. Bonds2

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylbenzonitrile

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylbenzonitrile (PubChem CID 107931011) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylbenzonitrile
PubChem CID107931011
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylbenzonitrile
SMILESCc1ccc(Sc2ccc3c(c2)OCCO3)c(C#N)c1
InChIInChI=1S/C16H13NO2S/c1-11-2-5-16(12(8-11)10-17)20-13-3-4-14-15(9-13)19-7-6-18-14/h2-5,8-9H,6-7H2,1H3
InChIKeyUCYNUMFETQLPPQ-UHFFFAOYSA-N
XLogP3.79
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline
CID 115478283
2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-fluorobenzonitrile
CID 107536942
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzonitrile
CID 115478412
2-(3,4-dichlorophenyl)sulfanyl-5-methylbenzonitrile
CID 114017358
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methylaniline
CID 115479688
2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile
CID 114017345
4-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)benzonitrile
CID 114905048
2-(3-chlorophenyl)sulfanyl-5-methylbenzonitrile
CID 107930974
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carbonitrile
CID 71651554
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-4-methylphenyl]methanamine
CID 115479936
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-methylbenzonitrile
CID 114017353
5-amino-2-(4-methylphenyl)sulfanylbenzonitrile
CID 2767428

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylbenzonitrile?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylbenzonitrile (CID 107931011) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylbenzonitrile.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylbenzonitrile?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylbenzonitrile is Cc1ccc(Sc2ccc3c(c2)OCCO3)c(C#N)c1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylbenzonitrile?
The InChIKey is UCYNUMFETQLPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-11-2-5-16(12(8-11)10-17)20-13-3-4-14-15(9-13)19-7-6-18-14/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylbenzonitrile?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylbenzonitrile has a molecular weight of 283.35 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylbenzonitrile is sourced from PubChem (CID 107931011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).