3-methoxy-2-(thian-3-yloxy)benzonitrile

C13H15NO2S — CID 117376744

IUPAC3-methoxy-2-(thian-3-yloxy)benzonitrile
SMILESCOc1cccc(C#N)c1OC1CCCSC1
InChIInChI=1S/C13H15NO2S/c1-15-12-6-2-4-10(8-14)13(12)16-11-5-3-7-17-9-11/h2,4,6,11H,3,5,7,9H2,1H3
InChIKeyKJCISMBVGYOLBM-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.84
Rot. Bonds3

About 3-methoxy-2-(thian-3-yloxy)benzonitrile

3-methoxy-2-(thian-3-yloxy)benzonitrile (PubChem CID 117376744) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 3-methoxy-2-(thian-3-yloxy)benzonitrile.

Molecular Properties

Compound Name3-methoxy-2-(thian-3-yloxy)benzonitrile
PubChem CID117376744
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name3-methoxy-2-(thian-3-yloxy)benzonitrile
SMILESCOc1cccc(C#N)c1OC1CCCSC1
InChIInChI=1S/C13H15NO2S/c1-15-12-6-2-4-10(8-14)13(12)16-11-5-3-7-17-9-11/h2,4,6,11H,3,5,7,9H2,1H3
InChIKeyKJCISMBVGYOLBM-UHFFFAOYSA-N
XLogP2.84
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopentyloxy-3-methoxybenzonitrile
CID 117309455
3-methoxy-2-(oxan-4-yloxy)benzonitrile
CID 117338061
3-methoxy-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzonitrile
CID 117052872
2-cyclopentyloxy-3,4-dimethoxybenzonitrile
CID 18470646
1-[3-methoxy-2-(thian-3-yloxy)phenyl]-2-(methylamino)ethanone
CID 117476144
4-[3-methoxy-2-(thian-3-yloxy)phenyl]-1,2-oxazol-5-amine
CID 117491636
1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]cyclobutan-1-amine
CID 117448431
O-[[2-methoxy-3-(thian-3-yloxy)phenyl]methyl]hydroxylamine
CID 117426921
2-(2,3-dihydro-1H-inden-1-yloxy)-3-methoxybenzonitrile
CID 117052936
2-[3-methoxy-2-(thiolan-3-yloxy)phenyl]acetic acid
CID 117424669
1-[[3-methoxy-2-(thiolan-3-yloxy)phenyl]methyl]cyclopropan-1-amine
CID 117448469
1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propan-2-one
CID 117420326

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(thian-3-yloxy)benzonitrile?
The IUPAC name of 3-methoxy-2-(thian-3-yloxy)benzonitrile (CID 117376744) is 3-methoxy-2-(thian-3-yloxy)benzonitrile.
What is the SMILES notation for 3-methoxy-2-(thian-3-yloxy)benzonitrile?
The canonical SMILES for 3-methoxy-2-(thian-3-yloxy)benzonitrile is COc1cccc(C#N)c1OC1CCCSC1.
What is the InChIKey of 3-methoxy-2-(thian-3-yloxy)benzonitrile?
The InChIKey is KJCISMBVGYOLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-15-12-6-2-4-10(8-14)13(12)16-11-5-3-7-17-9-11/h2,4,6,11H,3,5,7,9H2,1H3.
What are the key properties of 3-methoxy-2-(thian-3-yloxy)benzonitrile?
3-methoxy-2-(thian-3-yloxy)benzonitrile has a molecular weight of 249.33 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(thian-3-yloxy)benzonitrile is sourced from PubChem (CID 117376744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).