7-(chloromethyl)-6-iodo-1-benzothiophene-4-carbonitrile

C10H5ClINS — CID 130951708

IUPAC7-(chloromethyl)-6-iodo-1-benzothiophene-4-carbonitrile
SMILESN#Cc1cc(I)c(CCl)c2sccc12
InChIInChI=1S/C10H5ClINS/c11-4-8-9(12)3-6(5-13)7-1-2-14-10(7)8/h1-3H,4H2
InChIKeyMZCQSUOQQFVCOM-UHFFFAOYSA-N
MW333.58 g/mol
LogP4.12
Rot. Bonds1

About 7-(chloromethyl)-6-iodo-1-benzothiophene-4-carbonitrile

7-(chloromethyl)-6-iodo-1-benzothiophene-4-carbonitrile (PubChem CID 130951708) has the molecular formula C10H5ClINS and a molecular weight of 333.58 g/mol. Its IUPAC name is 7-(chloromethyl)-6-iodo-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name7-(chloromethyl)-6-iodo-1-benzothiophene-4-carbonitrile
PubChem CID130951708
Molecular FormulaC10H5ClINS
Molecular Weight333.58 g/mol
Exact Mass332.89
IUPAC Name7-(chloromethyl)-6-iodo-1-benzothiophene-4-carbonitrile
SMILESN#Cc1cc(I)c(CCl)c2sccc12
InChIInChI=1S/C10H5ClINS/c11-4-8-9(12)3-6(5-13)7-1-2-14-10(7)8/h1-3H,4H2
InChIKeyMZCQSUOQQFVCOM-UHFFFAOYSA-N
XLogP4.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.58
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-7-(chloromethyl)-1-benzothiophene-5-carbonitrile
CID 130898597
6-chloro-7-(chloromethyl)-1-benzothiophene-3-carbonitrile
CID 130792406
7-chloro-1-benzothiophene-4-carbonitrile
CID 130063068
7-amino-6-bromo-1-benzothiophene-4-carbonitrile
CID 130803419
7-ethyl-4-iodo-1-benzothiophene-5-carbonitrile
CID 130985730
7-fluoro-6-methyl-1-benzothiophene-4-carbonitrile
CID 131215711
4,7-dichloro-1-benzothiophene-5-carbonitrile
CID 91882062
2-(chloromethyl)thiophene-3-carbonitrile
CID 119082244
7-methyl-1-benzothiophene-4-carbonitrile
CID 129152036
7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile
CID 162352285
2-(4-chloro-6-sulfanyl-1-benzothiophen-7-yl)acetonitrile
CID 130956721
6-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile
CID 130961222

Frequently Asked Questions

What is the IUPAC name of 7-(chloromethyl)-6-iodo-1-benzothiophene-4-carbonitrile?
The IUPAC name of 7-(chloromethyl)-6-iodo-1-benzothiophene-4-carbonitrile (CID 130951708) is 7-(chloromethyl)-6-iodo-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 7-(chloromethyl)-6-iodo-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 7-(chloromethyl)-6-iodo-1-benzothiophene-4-carbonitrile is N#Cc1cc(I)c(CCl)c2sccc12.
What is the InChIKey of 7-(chloromethyl)-6-iodo-1-benzothiophene-4-carbonitrile?
The InChIKey is MZCQSUOQQFVCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClINS/c11-4-8-9(12)3-6(5-13)7-1-2-14-10(7)8/h1-3H,4H2.
What are the key properties of 7-(chloromethyl)-6-iodo-1-benzothiophene-4-carbonitrile?
7-(chloromethyl)-6-iodo-1-benzothiophene-4-carbonitrile has a molecular weight of 333.58 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(chloromethyl)-6-iodo-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 130951708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).