7-iodo-5-sulfanyl-1-benzothiophene-4-carbonitrile

C9H4INS2 — CID 131080373

IUPAC7-iodo-5-sulfanyl-1-benzothiophene-4-carbonitrile
SMILESN#Cc1c(S)cc(I)c2sccc12
InChIInChI=1S/C9H4INS2/c10-7-3-8(12)6(4-11)5-1-2-13-9(5)7/h1-3,12H
InChIKeyBAVUCEDTYNKSOB-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.67
Rot. Bonds

About 7-iodo-5-sulfanyl-1-benzothiophene-4-carbonitrile

7-iodo-5-sulfanyl-1-benzothiophene-4-carbonitrile (PubChem CID 131080373) has the molecular formula C9H4INS2 and a molecular weight of 317.18 g/mol. Its IUPAC name is 7-iodo-5-sulfanyl-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name7-iodo-5-sulfanyl-1-benzothiophene-4-carbonitrile
PubChem CID131080373
Molecular FormulaC9H4INS2
Molecular Weight317.18 g/mol
Exact Mass316.88
IUPAC Name7-iodo-5-sulfanyl-1-benzothiophene-4-carbonitrile
SMILESN#Cc1c(S)cc(I)c2sccc12
InChIInChI=1S/C9H4INS2/c10-7-3-8(12)6(4-11)5-1-2-13-9(5)7/h1-3,12H
InChIKeyBAVUCEDTYNKSOB-UHFFFAOYSA-N
XLogP3.67
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-amino-4-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130826550
5-hydroxy-7-sulfanyl-1-benzothiophene-4-carbonitrile
CID 130805806
6-methoxy-4-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130866239
4,6-diiodo-1-benzothiophene-7-thiol
CID 130969520
5-amino-7-hydroxy-1-benzothiophene-4-carbonitrile
CID 131080368
5-fluoro-4,7-diiodo-1-benzothiophene
CID 130788097
4,7-diiodo-5-methyl-1-benzothiophene
CID 130805284
7-(chloromethyl)-6-iodo-1-benzothiophene-4-carbonitrile
CID 130951708
6-chloro-4-sulfanyl-1-benzothiophene-5-carbonitrile
CID 130870492
7-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile
CID 131053969
5-amino-7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile
CID 131059874
7-(hydroxymethyl)-5-methyl-1-benzothiophene-4-carbonitrile
CID 130961053

Frequently Asked Questions

What is the IUPAC name of 7-iodo-5-sulfanyl-1-benzothiophene-4-carbonitrile?
The IUPAC name of 7-iodo-5-sulfanyl-1-benzothiophene-4-carbonitrile (CID 131080373) is 7-iodo-5-sulfanyl-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 7-iodo-5-sulfanyl-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 7-iodo-5-sulfanyl-1-benzothiophene-4-carbonitrile is N#Cc1c(S)cc(I)c2sccc12.
What is the InChIKey of 7-iodo-5-sulfanyl-1-benzothiophene-4-carbonitrile?
The InChIKey is BAVUCEDTYNKSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4INS2/c10-7-3-8(12)6(4-11)5-1-2-13-9(5)7/h1-3,12H.
What are the key properties of 7-iodo-5-sulfanyl-1-benzothiophene-4-carbonitrile?
7-iodo-5-sulfanyl-1-benzothiophene-4-carbonitrile has a molecular weight of 317.18 g/mol, XLogP of 3.67, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-5-sulfanyl-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 131080373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).