4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)benzonitrile

C16H13NO3S — CID 79491780

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)benzonitrile
SMILESN#Cc1ccc(CS(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C16H13NO3S/c17-10-12-1-3-13(4-2-12)11-21(18)14-5-6-15-16(9-14)20-8-7-19-15/h1-6,9H,7-8,11H2
InChIKeySKWYZPNMZLXBDE-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.64
Rot. Bonds3

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)benzonitrile

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)benzonitrile (PubChem CID 79491780) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)benzonitrile
PubChem CID79491780
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)benzonitrile
SMILESN#Cc1ccc(CS(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C16H13NO3S/c17-10-12-1-3-13(4-2-12)11-21(18)14-5-6-15-16(9-14)20-8-7-19-15/h1-6,9H,7-8,11H2
InChIKeySKWYZPNMZLXBDE-UHFFFAOYSA-N
XLogP2.64
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile
CID 28643577
4-[(3-aminophenyl)sulfinylmethyl]benzonitrile
CID 81180375
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethyl]aniline
CID 115478755
2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile
CID 3956324
5-[(R)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]-2,2-dimethylpentanenitrile
CID 96524192
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)propan-2-one
CID 115480444
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)thiophene-2-carboxylic acid
CID 115478733
2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinic acid
CID 20583457
1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanone
CID 115479414
2-(4-cyanophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 26678170
2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfinylmethyl]phenyl]-5-fluorobenzonitrile
CID 122194757
2-[(4-cyanophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide
CID 55739513

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)benzonitrile?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)benzonitrile (CID 79491780) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)benzonitrile.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)benzonitrile?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)benzonitrile is N#Cc1ccc(CS(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)benzonitrile?
The InChIKey is SKWYZPNMZLXBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c17-10-12-1-3-13(4-2-12)11-21(18)14-5-6-15-16(9-14)20-8-7-19-15/h1-6,9H,7-8,11H2.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)benzonitrile?
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)benzonitrile has a molecular weight of 299.35 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)benzonitrile is sourced from PubChem (CID 79491780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).