2-amino-4,5-dihydrobenzo[g][1]benzothiole-3-carbonitrile

C13H10N2S — CID 2818377

IUPAC2-amino-4,5-dihydrobenzo[g][1]benzothiole-3-carbonitrile
SMILESN#Cc1c(N)sc2c1CCc1ccccc1-2
InChIInChI=1S/C13H10N2S/c14-7-11-10-6-5-8-3-1-2-4-9(8)12(10)16-13(11)15/h1-4H,5-6,15H2
InChIKeyJJKLELBOXAKAAD-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.97
Rot. Bonds

About 2-amino-4,5-dihydrobenzo[g][1]benzothiole-3-carbonitrile

2-amino-4,5-dihydrobenzo[g][1]benzothiole-3-carbonitrile (PubChem CID 2818377) has the molecular formula C13H10N2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-amino-4,5-dihydrobenzo[g][1]benzothiole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4,5-dihydrobenzo[g][1]benzothiole-3-carbonitrile
PubChem CID2818377
Molecular FormulaC13H10N2S
Molecular Weight226.30 g/mol
Exact Mass226.06
IUPAC Name2-amino-4,5-dihydrobenzo[g][1]benzothiole-3-carbonitrile
SMILESN#Cc1c(N)sc2c1CCc1ccccc1-2
InChIInChI=1S/C13H10N2S/c14-7-11-10-6-5-8-3-1-2-4-9(8)12(10)16-13(11)15/h1-4H,5-6,15H2
InChIKeyJJKLELBOXAKAAD-UHFFFAOYSA-N
XLogP2.97
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dihydrobenzo[g][1]benzothiole-3-carbonitrile?
The IUPAC name of 2-amino-4,5-dihydrobenzo[g][1]benzothiole-3-carbonitrile (CID 2818377) is 2-amino-4,5-dihydrobenzo[g][1]benzothiole-3-carbonitrile.
What is the SMILES notation for 2-amino-4,5-dihydrobenzo[g][1]benzothiole-3-carbonitrile?
The canonical SMILES for 2-amino-4,5-dihydrobenzo[g][1]benzothiole-3-carbonitrile is N#Cc1c(N)sc2c1CCc1ccccc1-2.
What is the InChIKey of 2-amino-4,5-dihydrobenzo[g][1]benzothiole-3-carbonitrile?
The InChIKey is JJKLELBOXAKAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S/c14-7-11-10-6-5-8-3-1-2-4-9(8)12(10)16-13(11)15/h1-4H,5-6,15H2.
What are the key properties of 2-amino-4,5-dihydrobenzo[g][1]benzothiole-3-carbonitrile?
2-amino-4,5-dihydrobenzo[g][1]benzothiole-3-carbonitrile has a molecular weight of 226.30 g/mol, XLogP of 2.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-dihydrobenzo[g][1]benzothiole-3-carbonitrile is sourced from PubChem (CID 2818377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).