2-(5-iodo-6-methyl-1-benzothiophen-7-yl)acetonitrile

C11H8INS — CID 131150743

IUPAC2-(5-iodo-6-methyl-1-benzothiophen-7-yl)acetonitrile
SMILESCc1c(I)cc2ccsc2c1CC#N
InChIInChI=1S/C11H8INS/c1-7-9(2-4-13)11-8(3-5-14-11)6-10(7)12/h3,5-6H,2H2,1H3
InChIKeyAUYSGBMVFNUNNG-UHFFFAOYSA-N
MW313.16 g/mol
LogP3.88
Rot. Bonds1

About 2-(5-iodo-6-methyl-1-benzothiophen-7-yl)acetonitrile

2-(5-iodo-6-methyl-1-benzothiophen-7-yl)acetonitrile (PubChem CID 131150743) has the molecular formula C11H8INS and a molecular weight of 313.16 g/mol. Its IUPAC name is 2-(5-iodo-6-methyl-1-benzothiophen-7-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-iodo-6-methyl-1-benzothiophen-7-yl)acetonitrile
PubChem CID131150743
Molecular FormulaC11H8INS
Molecular Weight313.16 g/mol
Exact Mass312.94
IUPAC Name2-(5-iodo-6-methyl-1-benzothiophen-7-yl)acetonitrile
SMILESCc1c(I)cc2ccsc2c1CC#N
InChIInChI=1S/C11H8INS/c1-7-9(2-4-13)11-8(3-5-14-11)6-10(7)12/h3,5-6H,2H2,1H3
InChIKeyAUYSGBMVFNUNNG-UHFFFAOYSA-N
XLogP3.88
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-5-iodo-6-methylsulfanyl-1-benzothiophene
CID 130854626
2-(4-methyl-6-sulfanyl-1-benzothiophen-7-yl)acetonitrile
CID 130900275
2-(6-bromo-7-methyl-1-benzothiophen-4-yl)acetonitrile
CID 130956532
2-(4-fluoro-7-methyl-1-benzothiophen-6-yl)acetonitrile
CID 130878445
5-(chloromethyl)-7-iodo-6-methyl-1-benzothiophene
CID 131002195
2-(2-amino-6-iodo-1-benzothiophen-7-yl)acetonitrile
CID 130898438
2-(7-bromo-6-chloro-1-benzothiophen-5-yl)acetonitrile
CID 130816524
7-methyl-1-benzothiophene-5-carbonitrile
CID 130050617
7-ethyl-1-benzothiophene-6-carbonitrile
CID 130064616
6-iodo-7-methyl-1-benzothiophen-4-amine
CID 130870594
2-(6-amino-4-iodo-1-benzothiophen-5-yl)acetonitrile
CID 131033805
2-(4-chloro-6-sulfanyl-1-benzothiophen-7-yl)acetonitrile
CID 130956721

Frequently Asked Questions

What is the IUPAC name of 2-(5-iodo-6-methyl-1-benzothiophen-7-yl)acetonitrile?
The IUPAC name of 2-(5-iodo-6-methyl-1-benzothiophen-7-yl)acetonitrile (CID 131150743) is 2-(5-iodo-6-methyl-1-benzothiophen-7-yl)acetonitrile.
What is the SMILES notation for 2-(5-iodo-6-methyl-1-benzothiophen-7-yl)acetonitrile?
The canonical SMILES for 2-(5-iodo-6-methyl-1-benzothiophen-7-yl)acetonitrile is Cc1c(I)cc2ccsc2c1CC#N.
What is the InChIKey of 2-(5-iodo-6-methyl-1-benzothiophen-7-yl)acetonitrile?
The InChIKey is AUYSGBMVFNUNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8INS/c1-7-9(2-4-13)11-8(3-5-14-11)6-10(7)12/h3,5-6H,2H2,1H3.
What are the key properties of 2-(5-iodo-6-methyl-1-benzothiophen-7-yl)acetonitrile?
2-(5-iodo-6-methyl-1-benzothiophen-7-yl)acetonitrile has a molecular weight of 313.16 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-iodo-6-methyl-1-benzothiophen-7-yl)acetonitrile is sourced from PubChem (CID 131150743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).