4-methoxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile

C10H11NOS — CID 83985488

IUPAC4-methoxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile
SMILESCOC1CCCc2sc(C#N)cc21
InChIInChI=1S/C10H11NOS/c1-12-9-3-2-4-10-8(9)5-7(6-11)13-10/h5,9H,2-4H2,1H3
InChIKeyRJPMZYINXIPJIX-UHFFFAOYSA-N
MW193.27 g/mol
LogP2.64
Rot. Bonds1

About 4-methoxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile

4-methoxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile (PubChem CID 83985488) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is 4-methoxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name4-methoxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile
PubChem CID83985488
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Name4-methoxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile
SMILESCOC1CCCc2sc(C#N)cc21
InChIInChI=1S/C10H11NOS/c1-12-9-3-2-4-10-8(9)5-7(6-11)13-10/h5,9H,2-4H2,1H3
InChIKeyRJPMZYINXIPJIX-UHFFFAOYSA-N
XLogP2.64
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile
CID 83985704
2,2,2-trifluoro-N-[2-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine
CID 83985507
5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonitrile
CID 63024024
5-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
CID 105437541
1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-3-amine
CID 83985556
2-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-ol
CID 89057608
4-methoxy-2-propyl-4,5,6,7-tetrahydro-1-benzofuran
CID 102384281
1-methoxy-6-(methylperoxymethyl)-1,2,3,4-tetrahydronaphthalene
CID 54175180
1-cyclopentyl-2-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 83985560
4-methoxy-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran
CID 11402240
4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile
CID 82686736
7-methoxy-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 23038095

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile?
The IUPAC name of 4-methoxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile (CID 83985488) is 4-methoxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 4-methoxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 4-methoxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile is COC1CCCc2sc(C#N)cc21.
What is the InChIKey of 4-methoxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile?
The InChIKey is RJPMZYINXIPJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS/c1-12-9-3-2-4-10-8(9)5-7(6-11)13-10/h5,9H,2-4H2,1H3.
What are the key properties of 4-methoxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile?
4-methoxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile has a molecular weight of 193.27 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 83985488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).