7-methylsulfanyl-6-sulfanyl-1-benzothiophene-3-carbonitrile

C10H7NS3 — CID 130970950

IUPAC7-methylsulfanyl-6-sulfanyl-1-benzothiophene-3-carbonitrile
SMILESCSc1c(S)ccc2c(C#N)csc12
InChIInChI=1S/C10H7NS3/c1-13-10-8(12)3-2-7-6(4-11)5-14-9(7)10/h2-3,5,12H,1H3
InChIKeyRSEKLZUCSOOBPY-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.78
Rot. Bonds1

About 7-methylsulfanyl-6-sulfanyl-1-benzothiophene-3-carbonitrile

7-methylsulfanyl-6-sulfanyl-1-benzothiophene-3-carbonitrile (PubChem CID 130970950) has the molecular formula C10H7NS3 and a molecular weight of 237.37 g/mol. Its IUPAC name is 7-methylsulfanyl-6-sulfanyl-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name7-methylsulfanyl-6-sulfanyl-1-benzothiophene-3-carbonitrile
PubChem CID130970950
Molecular FormulaC10H7NS3
Molecular Weight237.37 g/mol
Exact Mass236.97
IUPAC Name7-methylsulfanyl-6-sulfanyl-1-benzothiophene-3-carbonitrile
SMILESCSc1c(S)ccc2c(C#N)csc12
InChIInChI=1S/C10H7NS3/c1-13-10-8(12)3-2-7-6(4-11)5-14-9(7)10/h2-3,5,12H,1H3
InChIKeyRSEKLZUCSOOBPY-UHFFFAOYSA-N
XLogP3.78
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.78
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

7-methyl-4-sulfanyl-1-benzothiophene-3-carbonitrile
CID 130805969
7-fluoro-6-methoxy-1-benzothiophene-3-carbonitrile
CID 130839755
6-chloro-7-(chloromethyl)-1-benzothiophene-3-carbonitrile
CID 130792406
6-fluoro-3-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130803922
7-amino-6-formyl-1-benzothiophene-3-carbonitrile
CID 131030799
4-methylsulfanyl-7-sulfanyl-1-benzothiophene-6-carbonitrile
CID 130970953
6-fluoro-3-methylsulfanyl-1-benzothiophene-7-carbonitrile
CID 130792312
6-bromo-3-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130855212
3-chloro-7-methylsulfanyl-1-benzothiophene-4-carbonitrile
CID 131190906
5-methoxy-6-sulfanyl-1-benzothiophene-3-carbonitrile
CID 130805656
6-amino-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde
CID 130788590
6-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile
CID 131195856

Frequently Asked Questions

What is the IUPAC name of 7-methylsulfanyl-6-sulfanyl-1-benzothiophene-3-carbonitrile?
The IUPAC name of 7-methylsulfanyl-6-sulfanyl-1-benzothiophene-3-carbonitrile (CID 130970950) is 7-methylsulfanyl-6-sulfanyl-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 7-methylsulfanyl-6-sulfanyl-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 7-methylsulfanyl-6-sulfanyl-1-benzothiophene-3-carbonitrile is CSc1c(S)ccc2c(C#N)csc12.
What is the InChIKey of 7-methylsulfanyl-6-sulfanyl-1-benzothiophene-3-carbonitrile?
The InChIKey is RSEKLZUCSOOBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NS3/c1-13-10-8(12)3-2-7-6(4-11)5-14-9(7)10/h2-3,5,12H,1H3.
What are the key properties of 7-methylsulfanyl-6-sulfanyl-1-benzothiophene-3-carbonitrile?
7-methylsulfanyl-6-sulfanyl-1-benzothiophene-3-carbonitrile has a molecular weight of 237.37 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfanyl-6-sulfanyl-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 130970950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).