2-(3-iodo-7-sulfanyl-1-benzothiophen-6-yl)acetonitrile

C10H6INS2 — CID 130941182

IUPAC2-(3-iodo-7-sulfanyl-1-benzothiophen-6-yl)acetonitrile
SMILESN#CCc1ccc2c(I)csc2c1S
InChIInChI=1S/C10H6INS2/c11-8-5-14-10-7(8)2-1-6(3-4-12)9(10)13/h1-2,5,13H,3H2
InChIKeyLTIMIAPKPBTMMH-UHFFFAOYSA-N
MW331.20 g/mol
LogP3.86
Rot. Bonds1

About 2-(3-iodo-7-sulfanyl-1-benzothiophen-6-yl)acetonitrile

2-(3-iodo-7-sulfanyl-1-benzothiophen-6-yl)acetonitrile (PubChem CID 130941182) has the molecular formula C10H6INS2 and a molecular weight of 331.20 g/mol. Its IUPAC name is 2-(3-iodo-7-sulfanyl-1-benzothiophen-6-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-iodo-7-sulfanyl-1-benzothiophen-6-yl)acetonitrile
PubChem CID130941182
Molecular FormulaC10H6INS2
Molecular Weight331.20 g/mol
Exact Mass330.90
IUPAC Name2-(3-iodo-7-sulfanyl-1-benzothiophen-6-yl)acetonitrile
SMILESN#CCc1ccc2c(I)csc2c1S
InChIInChI=1S/C10H6INS2/c11-8-5-14-10-7(8)2-1-6(3-4-12)9(10)13/h1-2,5,13H,3H2
InChIKeyLTIMIAPKPBTMMH-UHFFFAOYSA-N
XLogP3.86
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.86
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

2-(7-bromo-3-sulfanyl-1-benzothiophen-6-yl)acetonitrile
CID 130969968
2-(7-iodo-2-sulfanyl-1-benzothiophen-4-yl)acetonitrile
CID 130987100
2-(3,7-difluoro-1-benzothiophen-6-yl)acetonitrile
CID 131053864
2-(3-bromo-7-hydroxy-1-benzothiophen-6-yl)acetonitrile
CID 130884377
6-(bromomethyl)-7-chloro-3-iodo-1-benzothiophene
CID 131053609
2-(6,7-dichloro-1-benzothiophen-3-yl)acetonitrile
CID 130883941
2-(2,3,4-triiodophenyl)acetonitrile
CID 141468614
2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetonitrile
CID 130792303
2-(2-fluoro-4-sulfanyl-1-benzothiophen-7-yl)acetonitrile
CID 131197608
6-iodo-3-nitro-1-benzothiophene-7-thiol
CID 130789064
6-bromo-3-iodo-7-methoxy-1-benzothiophene
CID 130805844
2-(5-chloro-3-methyl-1-benzothiophen-7-yl)acetonitrile
CID 130839939

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodo-7-sulfanyl-1-benzothiophen-6-yl)acetonitrile?
The IUPAC name of 2-(3-iodo-7-sulfanyl-1-benzothiophen-6-yl)acetonitrile (CID 130941182) is 2-(3-iodo-7-sulfanyl-1-benzothiophen-6-yl)acetonitrile.
What is the SMILES notation for 2-(3-iodo-7-sulfanyl-1-benzothiophen-6-yl)acetonitrile?
The canonical SMILES for 2-(3-iodo-7-sulfanyl-1-benzothiophen-6-yl)acetonitrile is N#CCc1ccc2c(I)csc2c1S.
What is the InChIKey of 2-(3-iodo-7-sulfanyl-1-benzothiophen-6-yl)acetonitrile?
The InChIKey is LTIMIAPKPBTMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6INS2/c11-8-5-14-10-7(8)2-1-6(3-4-12)9(10)13/h1-2,5,13H,3H2.
What are the key properties of 2-(3-iodo-7-sulfanyl-1-benzothiophen-6-yl)acetonitrile?
2-(3-iodo-7-sulfanyl-1-benzothiophen-6-yl)acetonitrile has a molecular weight of 331.20 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodo-7-sulfanyl-1-benzothiophen-6-yl)acetonitrile is sourced from PubChem (CID 130941182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).