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

C10H7NOS2 — CID 130805656

IUPAC5-methoxy-6-sulfanyl-1-benzothiophene-3-carbonitrile
SMILESCOc1cc2c(C#N)csc2cc1S
InChIInChI=1S/C10H7NOS2/c1-12-8-2-7-6(4-11)5-14-10(7)3-9(8)13/h2-3,5,13H,1H3
InChIKeyVGFYKSIDKDDFRW-UHFFFAOYSA-N
MW221.31 g/mol
LogP3.07
Rot. Bonds1

About 5-methoxy-6-sulfanyl-1-benzothiophene-3-carbonitrile

5-methoxy-6-sulfanyl-1-benzothiophene-3-carbonitrile (PubChem CID 130805656) has the molecular formula C10H7NOS2 and a molecular weight of 221.31 g/mol. Its IUPAC name is 5-methoxy-6-sulfanyl-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name5-methoxy-6-sulfanyl-1-benzothiophene-3-carbonitrile
PubChem CID130805656
Molecular FormulaC10H7NOS2
Molecular Weight221.31 g/mol
Exact Mass221.00
IUPAC Name5-methoxy-6-sulfanyl-1-benzothiophene-3-carbonitrile
SMILESCOc1cc2c(C#N)csc2cc1S
InChIInChI=1S/C10H7NOS2/c1-12-8-2-7-6(4-11)5-14-10(7)3-9(8)13/h2-3,5,13H,1H3
InChIKeyVGFYKSIDKDDFRW-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

5-fluoro-6-methoxy-1-benzothiophene-3-carbonitrile
CID 130803928
3-iodo-5-methoxy-1-benzothiophene-6-thiol
CID 130788340
6-methoxy-4-sulfanyl-1-benzothiophene-3-carbonitrile
CID 130805655
5-bromo-1-benzothiophene-3,6-dicarbonitrile
CID 131123178
3-methyl-5-sulfanyl-1-benzothiophene-6-carbonitrile
CID 130885122
6-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile
CID 131195856
5-(chloromethyl)-6-methyl-1-benzothiophene-3-carbonitrile
CID 130870541
7-fluoro-6-methoxy-1-benzothiophene-3-carbonitrile
CID 130839755
5,8-dimethoxynaphthalene-2,3-dicarbonitrile
CID 15323116
3-fluoro-5-methoxy-1-benzothiophen-6-ol
CID 131150696
3-methoxy-4-sulfanylbenzonitrile
CID 4713200
3-methoxy-5-methyl-2-sulfanylbenzonitrile
CID 171027051

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-sulfanyl-1-benzothiophene-3-carbonitrile?
The IUPAC name of 5-methoxy-6-sulfanyl-1-benzothiophene-3-carbonitrile (CID 130805656) is 5-methoxy-6-sulfanyl-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 5-methoxy-6-sulfanyl-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 5-methoxy-6-sulfanyl-1-benzothiophene-3-carbonitrile is COc1cc2c(C#N)csc2cc1S.
What is the InChIKey of 5-methoxy-6-sulfanyl-1-benzothiophene-3-carbonitrile?
The InChIKey is VGFYKSIDKDDFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NOS2/c1-12-8-2-7-6(4-11)5-14-10(7)3-9(8)13/h2-3,5,13H,1H3.
What are the key properties of 5-methoxy-6-sulfanyl-1-benzothiophene-3-carbonitrile?
5-methoxy-6-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 5-methoxy-6-sulfanyl-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 130805656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).