2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-5-carbonitrile

C9H10N2S — CID 121331786

IUPAC2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-5-carbonitrile
SMILESN#CC1=CC=C2SC(N)CC2C1
InChIInChI=1S/C9H10N2S/c10-5-6-1-2-8-7(3-6)4-9(11)12-8/h1-2,7,9H,3-4,11H2
InChIKeyUILFXGCGLUFLKN-UHFFFAOYSA-N
MW178.26 g/mol
LogP1.76
Rot. Bonds

About 2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-5-carbonitrile

2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-5-carbonitrile (PubChem CID 121331786) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-5-carbonitrile
PubChem CID121331786
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-5-carbonitrile
SMILESN#CC1=CC=C2SC(N)CC2C1
InChIInChI=1S/C9H10N2S/c10-5-6-1-2-8-7(3-6)4-9(11)12-8/h1-2,7,9H,3-4,11H2
InChIKeyUILFXGCGLUFLKN-UHFFFAOYSA-N
XLogP1.76
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-5-carbonitrile?
The IUPAC name of 2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-5-carbonitrile (CID 121331786) is 2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-5-carbonitrile is N#CC1=CC=C2SC(N)CC2C1.
What is the InChIKey of 2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-5-carbonitrile?
The InChIKey is UILFXGCGLUFLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c10-5-6-1-2-8-7(3-6)4-9(11)12-8/h1-2,7,9H,3-4,11H2.
What are the key properties of 2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-5-carbonitrile?
2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-5-carbonitrile has a molecular weight of 178.26 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 121331786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).