6-amino-2-methylsulfanyl-1-benzothiophene-7-carbonitrile

C10H8N2S2 — CID 130883281

IUPAC6-amino-2-methylsulfanyl-1-benzothiophene-7-carbonitrile
SMILESCSc1cc2ccc(N)c(C#N)c2s1
InChIInChI=1S/C10H8N2S2/c1-13-9-4-6-2-3-8(12)7(5-11)10(6)14-9/h2-4H,12H2,1H3
InChIKeyUXLAFLJJBGVIJK-UHFFFAOYSA-N
MW220.32 g/mol
LogP3.08
Rot. Bonds1

About 6-amino-2-methylsulfanyl-1-benzothiophene-7-carbonitrile

6-amino-2-methylsulfanyl-1-benzothiophene-7-carbonitrile (PubChem CID 130883281) has the molecular formula C10H8N2S2 and a molecular weight of 220.32 g/mol. Its IUPAC name is 6-amino-2-methylsulfanyl-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound Name6-amino-2-methylsulfanyl-1-benzothiophene-7-carbonitrile
PubChem CID130883281
Molecular FormulaC10H8N2S2
Molecular Weight220.32 g/mol
Exact Mass220.01
IUPAC Name6-amino-2-methylsulfanyl-1-benzothiophene-7-carbonitrile
SMILESCSc1cc2ccc(N)c(C#N)c2s1
InChIInChI=1S/C10H8N2S2/c1-13-9-4-6-2-3-8(12)7(5-11)10(6)14-9/h2-4H,12H2,1H3
InChIKeyUXLAFLJJBGVIJK-UHFFFAOYSA-N
XLogP3.08
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-bromo-1-benzothiophene-7-carbonitrile
CID 130961162
5-amino-7-methylsulfanyl-1-benzothiophene-6-carbonitrile
CID 130805364
7-iodo-6-methyl-2-methylsulfanyl-1-benzothiophene
CID 130821607
6-fluoro-2-methylsulfanyl-1-benzothiophene-7-thiol
CID 130898870
(7-methyl-2-methylsulfanyl-1-benzothiophen-6-yl)methanol
CID 130944032
6-bromo-2-fluoro-1-benzothiophene-7-carbonitrile
CID 130914349
7-amino-5-methylsulfanyl-1-benzothiophene-2-carbonitrile
CID 130866432
6-fluoro-7-methylsulfanyl-1-benzothiophene-2-carbonitrile
CID 130885101
2,6-diamino-3-methylbenzonitrile
CID 19079945
2-chloro-7-methylsulfanyl-1-benzothiophene-6-carbonitrile
CID 130877269
2-chloro-6-ethyl-1-benzothiophene-7-carbonitrile
CID 130956308
6-ethyl-2-hydroxy-1-benzothiophene-7-carbonitrile
CID 131190958

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-methylsulfanyl-1-benzothiophene-7-carbonitrile?
The IUPAC name of 6-amino-2-methylsulfanyl-1-benzothiophene-7-carbonitrile (CID 130883281) is 6-amino-2-methylsulfanyl-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for 6-amino-2-methylsulfanyl-1-benzothiophene-7-carbonitrile?
The canonical SMILES for 6-amino-2-methylsulfanyl-1-benzothiophene-7-carbonitrile is CSc1cc2ccc(N)c(C#N)c2s1.
What is the InChIKey of 6-amino-2-methylsulfanyl-1-benzothiophene-7-carbonitrile?
The InChIKey is UXLAFLJJBGVIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S2/c1-13-9-4-6-2-3-8(12)7(5-11)10(6)14-9/h2-4H,12H2,1H3.
What are the key properties of 6-amino-2-methylsulfanyl-1-benzothiophene-7-carbonitrile?
6-amino-2-methylsulfanyl-1-benzothiophene-7-carbonitrile has a molecular weight of 220.32 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-methylsulfanyl-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 130883281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).