3-propan-2-yloxy-1-benzothiophene-2-carbonitrile

C12H11NOS — CID 56976566

IUPAC3-propan-2-yloxy-1-benzothiophene-2-carbonitrile
SMILESCC(C)Oc1c(C#N)sc2ccccc12
InChIInChI=1S/C12H11NOS/c1-8(2)14-12-9-5-3-4-6-10(9)15-11(12)7-13/h3-6,8H,1-2H3
InChIKeyMUYKIRCEYNJHOQ-UHFFFAOYSA-N
MW217.29 g/mol
LogP3.56
Rot. Bonds2

About 3-propan-2-yloxy-1-benzothiophene-2-carbonitrile

3-propan-2-yloxy-1-benzothiophene-2-carbonitrile (PubChem CID 56976566) has the molecular formula C12H11NOS and a molecular weight of 217.29 g/mol. Its IUPAC name is 3-propan-2-yloxy-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name3-propan-2-yloxy-1-benzothiophene-2-carbonitrile
PubChem CID56976566
Molecular FormulaC12H11NOS
Molecular Weight217.29 g/mol
Exact Mass217.06
IUPAC Name3-propan-2-yloxy-1-benzothiophene-2-carbonitrile
SMILESCC(C)Oc1c(C#N)sc2ccccc12
InChIInChI=1S/C12H11NOS/c1-8(2)14-12-9-5-3-4-6-10(9)15-11(12)7-13/h3-6,8H,1-2H3
InChIKeyMUYKIRCEYNJHOQ-UHFFFAOYSA-N
XLogP3.56
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-benzothiophene-2-carbonitrile
CID 821951
(E)-but-2-enedioic acid;3-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile
CID 23568914
3-(4-methylphenyl)-1-benzothiophene-2-carbonitrile
CID 139640902
4-amino-3-methoxy-1-benzothiophene-2-carbonitrile
CID 130961149
3-[(3-chlorophenyl)methoxy]-1-benzothiophene-2-carbonitrile
CID 1489756
N-benzyl-3-propan-2-yloxy-1-benzothiophene-2-carboxamide
CID 57050332
ethane;bis(2-methyl-1-benzothiophene-3-carbonitrile)
CID 165403824
3-[4-(bromomethyl)phenyl]-1-benzothiophene-2-carbonitrile
CID 18946734
bis(dibenzothiophene);ethane
CID 143921746
3-amino-5-(dimethylamino)-4-propan-2-yloxythiophene-2-carbonitrile
CID 103420224
3-fluoro-4-sulfanyl-1-benzothiophene-2-carbonitrile
CID 130970976
3-amino-5-[(3-methylphenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile
CID 103432138

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxy-1-benzothiophene-2-carbonitrile?
The IUPAC name of 3-propan-2-yloxy-1-benzothiophene-2-carbonitrile (CID 56976566) is 3-propan-2-yloxy-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 3-propan-2-yloxy-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 3-propan-2-yloxy-1-benzothiophene-2-carbonitrile is CC(C)Oc1c(C#N)sc2ccccc12.
What is the InChIKey of 3-propan-2-yloxy-1-benzothiophene-2-carbonitrile?
The InChIKey is MUYKIRCEYNJHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NOS/c1-8(2)14-12-9-5-3-4-6-10(9)15-11(12)7-13/h3-6,8H,1-2H3.
What are the key properties of 3-propan-2-yloxy-1-benzothiophene-2-carbonitrile?
3-propan-2-yloxy-1-benzothiophene-2-carbonitrile has a molecular weight of 217.29 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxy-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 56976566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).