3-amino-2-methylsulfanyl-1-benzothiophene-4-carbonitrile

C10H8N2S2 — CID 130898218

IUPAC3-amino-2-methylsulfanyl-1-benzothiophene-4-carbonitrile
SMILESCSc1sc2cccc(C#N)c2c1N
InChIInChI=1S/C10H8N2S2/c1-13-10-9(12)8-6(5-11)3-2-4-7(8)14-10/h2-4H,12H2,1H3
InChIKeyYKLQQHGBICPDIH-UHFFFAOYSA-N
MW220.32 g/mol
LogP3.08
Rot. Bonds1

About 3-amino-2-methylsulfanyl-1-benzothiophene-4-carbonitrile

3-amino-2-methylsulfanyl-1-benzothiophene-4-carbonitrile (PubChem CID 130898218) has the molecular formula C10H8N2S2 and a molecular weight of 220.32 g/mol. Its IUPAC name is 3-amino-2-methylsulfanyl-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name3-amino-2-methylsulfanyl-1-benzothiophene-4-carbonitrile
PubChem CID130898218
Molecular FormulaC10H8N2S2
Molecular Weight220.32 g/mol
Exact Mass220.01
IUPAC Name3-amino-2-methylsulfanyl-1-benzothiophene-4-carbonitrile
SMILESCSc1sc2cccc(C#N)c2c1N
InChIInChI=1S/C10H8N2S2/c1-13-10-9(12)8-6(5-11)3-2-4-7(8)14-10/h2-4H,12H2,1H3
InChIKeyYKLQQHGBICPDIH-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

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Related Compounds

9-aminodibenzothiophene-1-carbonitrile
CID 146518080
2-bromo-3-methyl-1-benzothiophene-4-carbonitrile
CID 130820883
2-methylsulfanyl-1,3-benzothiazole-4-carbonitrile
CID 141046586
2-hydroxy-1-benzothiophene-3,4-dicarbonitrile
CID 130816979
2-methylsulfanylthieno[3,2-b]pyridine-3-carbonitrile
CID 15005423
(4-amino-2-methylsulfanyl-1-benzothiophen-3-yl)methanol
CID 130816502
3-hydroxy-2-methylsulfanyl-1-benzothiophene-7-carbonitrile
CID 131124244
4-amino-3-methoxy-1-benzothiophene-2-carbonitrile
CID 130961149
2-bromo-3-(hydroxymethyl)-1-benzothiophene-4-carbonitrile
CID 131014306
4-amino-2-sulfanyl-1-benzothiophene-3-carbonitrile
CID 131191571
3-methylsulfanyl-1-benzothiophene-2,4-diamine
CID 131145947
3-iodo-1-benzothiophene-4-carbonitrile
CID 176569113

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methylsulfanyl-1-benzothiophene-4-carbonitrile?
The IUPAC name of 3-amino-2-methylsulfanyl-1-benzothiophene-4-carbonitrile (CID 130898218) is 3-amino-2-methylsulfanyl-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 3-amino-2-methylsulfanyl-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 3-amino-2-methylsulfanyl-1-benzothiophene-4-carbonitrile is CSc1sc2cccc(C#N)c2c1N.
What is the InChIKey of 3-amino-2-methylsulfanyl-1-benzothiophene-4-carbonitrile?
The InChIKey is YKLQQHGBICPDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S2/c1-13-10-9(12)8-6(5-11)3-2-4-7(8)14-10/h2-4H,12H2,1H3.
What are the key properties of 3-amino-2-methylsulfanyl-1-benzothiophene-4-carbonitrile?
3-amino-2-methylsulfanyl-1-benzothiophene-4-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 3-amino-2-methylsulfanyl-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 130898218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).