6-methoxy-4-sulfanyl-1-benzothiophene-3-carbonitrile

C10H7NOS2 — CID 130805655

IUPAC6-methoxy-4-sulfanyl-1-benzothiophene-3-carbonitrile
SMILESCOc1cc(S)c2c(C#N)csc2c1
InChIInChI=1S/C10H7NOS2/c1-12-7-2-8(13)10-6(4-11)5-14-9(10)3-7/h2-3,5,13H,1H3
InChIKeyYWAYXWNZDVFGFK-UHFFFAOYSA-N
MW221.31 g/mol
LogP3.07
Rot. Bonds1

About 6-methoxy-4-sulfanyl-1-benzothiophene-3-carbonitrile

6-methoxy-4-sulfanyl-1-benzothiophene-3-carbonitrile (PubChem CID 130805655) has the molecular formula C10H7NOS2 and a molecular weight of 221.31 g/mol. Its IUPAC name is 6-methoxy-4-sulfanyl-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name6-methoxy-4-sulfanyl-1-benzothiophene-3-carbonitrile
PubChem CID130805655
Molecular FormulaC10H7NOS2
Molecular Weight221.31 g/mol
Exact Mass221.00
IUPAC Name6-methoxy-4-sulfanyl-1-benzothiophene-3-carbonitrile
SMILESCOc1cc(S)c2c(C#N)csc2c1
InChIInChI=1S/C10H7NOS2/c1-12-7-2-8(13)10-6(4-11)5-14-9(10)3-7/h2-3,5,13H,1H3
InChIKeyYWAYXWNZDVFGFK-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

3-fluoro-6-methoxy-1-benzothiophene-4-thiol
CID 131122789
5-methoxy-6-sulfanyl-1-benzothiophene-3-carbonitrile
CID 130805656
4-sulfanyl-1-benzothiophene-3,5-dicarbonitrile
CID 130817031
6-ethoxy-3-iodo-1-benzothiophene-4-thiol
CID 131122618
4-formyl-5-sulfanyl-1-benzothiophene-3-carbonitrile
CID 130870629
5-fluoro-6-methoxy-1-benzothiophene-3-carbonitrile
CID 130803928
3-methyl-5-sulfanyl-1-benzothiophene-6-carbonitrile
CID 130885122
4-amino-5-methyl-1-benzothiophene-3-carbonitrile
CID 130803327
7-methyl-4-sulfanyl-1-benzothiophene-3-carbonitrile
CID 130805969
2-ethynyl-5-methoxybenzonitrile
CID 166529929
4-bromo-6-(bromomethyl)-1-benzothiophene-3-carbonitrile
CID 131215700
4-ethyl-6-methoxy-3-methyl-1-benzothiophene
CID 130985915

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-sulfanyl-1-benzothiophene-3-carbonitrile?
The IUPAC name of 6-methoxy-4-sulfanyl-1-benzothiophene-3-carbonitrile (CID 130805655) is 6-methoxy-4-sulfanyl-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 6-methoxy-4-sulfanyl-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 6-methoxy-4-sulfanyl-1-benzothiophene-3-carbonitrile is COc1cc(S)c2c(C#N)csc2c1.
What is the InChIKey of 6-methoxy-4-sulfanyl-1-benzothiophene-3-carbonitrile?
The InChIKey is YWAYXWNZDVFGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NOS2/c1-12-7-2-8(13)10-6(4-11)5-14-9(10)3-7/h2-3,5,13H,1H3.
What are the key properties of 6-methoxy-4-sulfanyl-1-benzothiophene-3-carbonitrile?
6-methoxy-4-sulfanyl-1-benzothiophene-3-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-3-carbonitrile is sourced from PubChem (CID 130805655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).