1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)cyclopropane-1-carbonitrile

C12H11NO2S — CID 117034778

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)cyclopropane-1-carbonitrile
SMILESN#CC1(Sc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C12H11NO2S/c13-8-12(3-4-12)16-9-1-2-10-11(7-9)15-6-5-14-10/h1-2,7H,3-6H2
InChIKeyHSQMYBCGBZOXIT-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.61
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)cyclopropane-1-carbonitrile

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)cyclopropane-1-carbonitrile (PubChem CID 117034778) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)cyclopropane-1-carbonitrile
PubChem CID117034778
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)cyclopropane-1-carbonitrile
SMILESN#CC1(Sc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C12H11NO2S/c13-8-12(3-4-12)16-9-1-2-10-11(7-9)15-6-5-14-10/h1-2,7H,3-6H2
InChIKeyHSQMYBCGBZOXIT-UHFFFAOYSA-N
XLogP2.61
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)cyclohexyl]methanethiol
CID 115479524
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzonitrile
CID 115478412
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
S-(2,3-dihydro-1,4-benzodioxin-6-yl) ethanethioate
CID 117034091
2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-fluorobenzonitrile
CID 107536942
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylcyclopropane-1-carbonitrile
CID 116841966
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
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanenitrile
CID 113318553
[1-(1,3-benzodioxol-5-ylsulfanyl)cyclobutyl]methanol
CID 117035033
1-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]cyclobutane-1-carbonitrile
CID 116958640
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethoxycyclobutane-1-carbonitrile
CID 64906048

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)cyclopropane-1-carbonitrile (CID 117034778) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)cyclopropane-1-carbonitrile is N#CC1(Sc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)cyclopropane-1-carbonitrile?
The InChIKey is HSQMYBCGBZOXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c13-8-12(3-4-12)16-9-1-2-10-11(7-9)15-6-5-14-10/h1-2,7H,3-6H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)cyclopropane-1-carbonitrile?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)cyclopropane-1-carbonitrile has a molecular weight of 233.29 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 117034778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).