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

C15H10ClNO2S — CID 115478412

IUPAC4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzonitrile
SMILESN#Cc1ccc(Cl)cc1Sc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H10ClNO2S/c16-11-2-1-10(9-17)15(7-11)20-12-3-4-13-14(8-12)19-6-5-18-13/h1-4,7-8H,5-6H2
InChIKeyLXCUXYMRDNJYIF-UHFFFAOYSA-N
MW303.77 g/mol
LogP4.13
Rot. Bonds2

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

4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzonitrile (PubChem CID 115478412) has the molecular formula C15H10ClNO2S and a molecular weight of 303.77 g/mol. Its IUPAC name is 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzonitrile
PubChem CID115478412
Molecular FormulaC15H10ClNO2S
Molecular Weight303.77 g/mol
Exact Mass303.01
IUPAC Name4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzonitrile
SMILESN#Cc1ccc(Cl)cc1Sc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H10ClNO2S/c16-11-2-1-10(9-17)15(7-11)20-12-3-4-13-14(8-12)19-6-5-18-13/h1-4,7-8H,5-6H2
InChIKeyLXCUXYMRDNJYIF-UHFFFAOYSA-N
XLogP4.13
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)benzonitrile
CID 114905048
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478293
2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-fluorobenzonitrile
CID 107536942
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylbenzonitrile
CID 107931011
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carbonitrile
CID 71651554
2-(4-chlorophenyl)sulfanylbenzene-1,4-dicarbonitrile
CID 10516242
4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478328
4-chloro-2-(3-methoxyphenyl)sulfanylbenzonitrile
CID 63092064
4-chloro-2-methylsulfanylbenzonitrile
CID 19076710
2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyridine
CID 83269545
2-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine
CID 113221068
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478528

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzonitrile?
The IUPAC name of 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzonitrile (CID 115478412) is 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzonitrile.
What is the SMILES notation for 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzonitrile?
The canonical SMILES for 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzonitrile is N#Cc1ccc(Cl)cc1Sc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzonitrile?
The InChIKey is LXCUXYMRDNJYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO2S/c16-11-2-1-10(9-17)15(7-11)20-12-3-4-13-14(8-12)19-6-5-18-13/h1-4,7-8H,5-6H2.
What are the key properties of 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzonitrile?
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzonitrile has a molecular weight of 303.77 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzonitrile is sourced from PubChem (CID 115478412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).