2-iodo-4-methylsulfanyl-1-benzothiophene-7-carbonitrile

C10H6INS2 — CID 131029506

IUPAC2-iodo-4-methylsulfanyl-1-benzothiophene-7-carbonitrile
SMILESCSc1ccc(C#N)c2sc(I)cc12
InChIInChI=1S/C10H6INS2/c1-13-8-3-2-6(5-12)10-7(8)4-9(11)14-10/h2-4H,1H3
InChIKeyYWUDVQLPWWICLG-UHFFFAOYSA-N
MW331.20 g/mol
LogP4.10
Rot. Bonds1

About 2-iodo-4-methylsulfanyl-1-benzothiophene-7-carbonitrile

2-iodo-4-methylsulfanyl-1-benzothiophene-7-carbonitrile (PubChem CID 131029506) has the molecular formula C10H6INS2 and a molecular weight of 331.20 g/mol. Its IUPAC name is 2-iodo-4-methylsulfanyl-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound Name2-iodo-4-methylsulfanyl-1-benzothiophene-7-carbonitrile
PubChem CID131029506
Molecular FormulaC10H6INS2
Molecular Weight331.20 g/mol
Exact Mass330.90
IUPAC Name2-iodo-4-methylsulfanyl-1-benzothiophene-7-carbonitrile
SMILESCSc1ccc(C#N)c2sc(I)cc12
InChIInChI=1S/C10H6INS2/c1-13-8-3-2-6(5-12)10-7(8)4-9(11)14-10/h2-4H,1H3
InChIKeyYWUDVQLPWWICLG-UHFFFAOYSA-N
XLogP4.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-diiodo-7-methylsulfanyl-1-benzothiophene
CID 130941735
4-fluoro-2-methylsulfanylbenzonitrile
CID 16753944
2-iodo-6-methyl-4-methylsulfanyl-1-benzothiophene
CID 131002405
4-chloro-2-methylsulfanylbenzonitrile
CID 19076710
3-hydroxy-2-methylsulfanyl-1-benzothiophene-7-carbonitrile
CID 131124244
3-chloro-7-methylsulfanyl-1-benzothiophene-4-carbonitrile
CID 131190906
1,4,5,8-tetrakis(methylsulfanyl)anthracene
CID 12637826
2,5-diiodo-3-methylsulfanylthiophene
CID 102403803
4-methylsulfanyl-7-sulfanyl-1-benzothiophene-6-carbonitrile
CID 130970953
4-chloro-7-methylsulfanyl-1-benzothiophene-5-carbonitrile
CID 130926213
2-methylsulfanyl-1,3-benzothiazole-4-carbonitrile
CID 141046586
2-methylsulfanyl-4-phenylbenzonitrile
CID 11528692

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-methylsulfanyl-1-benzothiophene-7-carbonitrile?
The IUPAC name of 2-iodo-4-methylsulfanyl-1-benzothiophene-7-carbonitrile (CID 131029506) is 2-iodo-4-methylsulfanyl-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for 2-iodo-4-methylsulfanyl-1-benzothiophene-7-carbonitrile?
The canonical SMILES for 2-iodo-4-methylsulfanyl-1-benzothiophene-7-carbonitrile is CSc1ccc(C#N)c2sc(I)cc12.
What is the InChIKey of 2-iodo-4-methylsulfanyl-1-benzothiophene-7-carbonitrile?
The InChIKey is YWUDVQLPWWICLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6INS2/c1-13-8-3-2-6(5-12)10-7(8)4-9(11)14-10/h2-4H,1H3.
What are the key properties of 2-iodo-4-methylsulfanyl-1-benzothiophene-7-carbonitrile?
2-iodo-4-methylsulfanyl-1-benzothiophene-7-carbonitrile has a molecular weight of 331.20 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-methylsulfanyl-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 131029506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).