4,5-dihydro-1-benzothiophene-6-carbonitrile

C9H7NS — CID 15389407

IUPAC4,5-dihydro-1-benzothiophene-6-carbonitrile
SMILESN#CC1=Cc2sccc2CC1
InChIInChI=1S/C9H7NS/c10-6-7-1-2-8-3-4-11-9(8)5-7/h3-5H,1-2H2
InChIKeyAMYFUJVDZJSURH-UHFFFAOYSA-N
MW161.23 g/mol
LogP2.60
Rot. Bonds

About 4,5-dihydro-1-benzothiophene-6-carbonitrile

4,5-dihydro-1-benzothiophene-6-carbonitrile (PubChem CID 15389407) has the molecular formula C9H7NS and a molecular weight of 161.23 g/mol. Its IUPAC name is 4,5-dihydro-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name4,5-dihydro-1-benzothiophene-6-carbonitrile
PubChem CID15389407
Molecular FormulaC9H7NS
Molecular Weight161.23 g/mol
Exact Mass161.03
IUPAC Name4,5-dihydro-1-benzothiophene-6-carbonitrile
SMILESN#CC1=Cc2sccc2CC1
InChIInChI=1S/C9H7NS/c10-6-7-1-2-8-3-4-11-9(8)5-7/h3-5H,1-2H2
InChIKeyAMYFUJVDZJSURH-UHFFFAOYSA-N
XLogP2.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1-benzothiophene-6-carbonitrile?
The IUPAC name of 4,5-dihydro-1-benzothiophene-6-carbonitrile (CID 15389407) is 4,5-dihydro-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 4,5-dihydro-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 4,5-dihydro-1-benzothiophene-6-carbonitrile is N#CC1=Cc2sccc2CC1.
What is the InChIKey of 4,5-dihydro-1-benzothiophene-6-carbonitrile?
The InChIKey is AMYFUJVDZJSURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NS/c10-6-7-1-2-8-3-4-11-9(8)5-7/h3-5H,1-2H2.
What are the key properties of 4,5-dihydro-1-benzothiophene-6-carbonitrile?
4,5-dihydro-1-benzothiophene-6-carbonitrile has a molecular weight of 161.23 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 15389407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).