2-(5-amino-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile

C10H8N2S2 — CID 130955728

IUPAC2-(5-amino-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile
SMILESN#CCc1cc2cc(N)cc(S)c2s1
InChIInChI=1S/C10H8N2S2/c11-2-1-8-4-6-3-7(12)5-9(13)10(6)14-8/h3-5,13H,1,12H2
InChIKeyJGBUXSVLUCCRPV-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.84
Rot. Bonds1

About 2-(5-amino-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile

2-(5-amino-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile (PubChem CID 130955728) has the molecular formula C10H8N2S2 and a molecular weight of 220.32 g/mol. Its IUPAC name is 2-(5-amino-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-amino-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile
PubChem CID130955728
Molecular FormulaC10H8N2S2
Molecular Weight220.32 g/mol
Exact Mass220.01
IUPAC Name2-(5-amino-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile
SMILESN#CCc1cc2cc(N)cc(S)c2s1
InChIInChI=1S/C10H8N2S2/c11-2-1-8-4-6-3-7(12)5-9(13)10(6)14-8/h3-5,13H,1,12H2
InChIKeyJGBUXSVLUCCRPV-UHFFFAOYSA-N
XLogP2.84
TPSA49.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(5-fluoro-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile
CID 131096291
2-ethyl-5-methoxy-1-benzothiophene-7-thiol
CID 131057574
(5-amino-7-iodo-1-benzothiophen-2-yl)methanol
CID 131014314
2-(5-chloro-4-methylthiophen-2-yl)acetonitrile
CID 22095125
2-(5-chloro-1-benzothiophen-2-yl)acetonitrile
CID 15155567
2-(2-bromothieno[2,3-f][1]benzothiol-6-yl)acetonitrile;ethane
CID 144672130
[5-amino-2-(chloromethyl)-1-benzothiophen-7-yl]methanol
CID 130826434
2-(7-amino-2-iodo-1-benzothiophen-5-yl)acetonitrile
CID 130898440
2-(6-fluoro-5-methyl-1-benzothiophen-2-yl)acetonitrile
CID 131030952
2-(2-amino-6-iodo-1-benzothiophen-7-yl)acetonitrile
CID 130898438
2-(7-bromo-4-chloro-1-benzothiophen-2-yl)acetonitrile
CID 131119298
5-amino-2-bromo-3-(cyanomethyl)benzonitrile
CID 171013238

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile?
The IUPAC name of 2-(5-amino-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile (CID 130955728) is 2-(5-amino-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile.
What is the SMILES notation for 2-(5-amino-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile?
The canonical SMILES for 2-(5-amino-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile is N#CCc1cc2cc(N)cc(S)c2s1.
What is the InChIKey of 2-(5-amino-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile?
The InChIKey is JGBUXSVLUCCRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S2/c11-2-1-8-4-6-3-7(12)5-9(13)10(6)14-8/h3-5,13H,1,12H2.
What are the key properties of 2-(5-amino-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile?
2-(5-amino-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile has a molecular weight of 220.32 g/mol, XLogP of 2.84, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile is sourced from PubChem (CID 130955728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).