6-methoxy-4-sulfanyl-1-benzothiophene-7-carbonitrile

C10H7NOS2 — CID 130866239

IUPAC6-methoxy-4-sulfanyl-1-benzothiophene-7-carbonitrile
SMILESCOc1cc(S)c2ccsc2c1C#N
InChIInChI=1S/C10H7NOS2/c1-12-8-4-9(13)6-2-3-14-10(6)7(8)5-11/h2-4,13H,1H3
InChIKeyYBZDMZJLWIJYCJ-UHFFFAOYSA-N
MW221.31 g/mol
LogP3.07
Rot. Bonds1

About 6-methoxy-4-sulfanyl-1-benzothiophene-7-carbonitrile

6-methoxy-4-sulfanyl-1-benzothiophene-7-carbonitrile (PubChem CID 130866239) has the molecular formula C10H7NOS2 and a molecular weight of 221.31 g/mol. Its IUPAC name is 6-methoxy-4-sulfanyl-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound Name6-methoxy-4-sulfanyl-1-benzothiophene-7-carbonitrile
PubChem CID130866239
Molecular FormulaC10H7NOS2
Molecular Weight221.31 g/mol
Exact Mass221.00
IUPAC Name6-methoxy-4-sulfanyl-1-benzothiophene-7-carbonitrile
SMILESCOc1cc(S)c2ccsc2c1C#N
InChIInChI=1S/C10H7NOS2/c1-12-8-4-9(13)6-2-3-14-10(6)7(8)5-11/h2-4,13H,1H3
InChIKeyYBZDMZJLWIJYCJ-UHFFFAOYSA-N
XLogP3.07
TPSA33.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-4-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130826550
7-iodo-5-sulfanyl-1-benzothiophene-4-carbonitrile
CID 131080373
4-methoxy-1-benzothiophene-7-carbonitrile
CID 68709277
5-hydroxy-7-sulfanyl-1-benzothiophene-4-carbonitrile
CID 130805806
6-chloro-4-methylsulfanyl-1-benzothiophene-7-carbonitrile
CID 131191503
4-iodo-6-methoxy-1-benzothiophene-7-thiol
CID 131053809
4,7-dimethoxy-1-benzothiophene
CID 11095506
2-methoxynaphthalene-1,4-dicarbonitrile
CID 169050362
6-methoxy-7-methyl-1-benzothiophene-5-thiol
CID 130944023
6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 130884788
4-methylsulfanyl-7-sulfanyl-1-benzothiophene-6-carbonitrile
CID 130970953
4-amino-6-hydroxy-1-benzothiophene-7-carbonitrile
CID 130883199

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-sulfanyl-1-benzothiophene-7-carbonitrile?
The IUPAC name of 6-methoxy-4-sulfanyl-1-benzothiophene-7-carbonitrile (CID 130866239) is 6-methoxy-4-sulfanyl-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for 6-methoxy-4-sulfanyl-1-benzothiophene-7-carbonitrile?
The canonical SMILES for 6-methoxy-4-sulfanyl-1-benzothiophene-7-carbonitrile is COc1cc(S)c2ccsc2c1C#N.
What is the InChIKey of 6-methoxy-4-sulfanyl-1-benzothiophene-7-carbonitrile?
The InChIKey is YBZDMZJLWIJYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NOS2/c1-12-8-4-9(13)6-2-3-14-10(6)7(8)5-11/h2-4,13H,1H3.
What are the key properties of 6-methoxy-4-sulfanyl-1-benzothiophene-7-carbonitrile?
6-methoxy-4-sulfanyl-1-benzothiophene-7-carbonitrile has a molecular weight of 221.31 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-sulfanyl-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 130866239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).