4-chloro-7-(chloromethyl)-1-benzothiophene-5-carbonitrile

C10H5Cl2NS — CID 130898597

IUPAC4-chloro-7-(chloromethyl)-1-benzothiophene-5-carbonitrile
SMILESN#Cc1cc(CCl)c2sccc2c1Cl
InChIInChI=1S/C10H5Cl2NS/c11-4-6-3-7(5-13)9(12)8-1-2-14-10(6)8/h1-3H,4H2
InChIKeyNZXYPRKGPQPKQW-UHFFFAOYSA-N
MW242.13 g/mol
LogP4.17
Rot. Bonds1

About 4-chloro-7-(chloromethyl)-1-benzothiophene-5-carbonitrile

4-chloro-7-(chloromethyl)-1-benzothiophene-5-carbonitrile (PubChem CID 130898597) has the molecular formula C10H5Cl2NS and a molecular weight of 242.13 g/mol. Its IUPAC name is 4-chloro-7-(chloromethyl)-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-7-(chloromethyl)-1-benzothiophene-5-carbonitrile
PubChem CID130898597
Molecular FormulaC10H5Cl2NS
Molecular Weight242.13 g/mol
Exact Mass240.95
IUPAC Name4-chloro-7-(chloromethyl)-1-benzothiophene-5-carbonitrile
SMILESN#Cc1cc(CCl)c2sccc2c1Cl
InChIInChI=1S/C10H5Cl2NS/c11-4-6-3-7(5-13)9(12)8-1-2-14-10(6)8/h1-3H,4H2
InChIKeyNZXYPRKGPQPKQW-UHFFFAOYSA-N
XLogP4.17
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.13
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-(chloromethyl)-1-benzothiophene-5-carbonitrile?
The IUPAC name of 4-chloro-7-(chloromethyl)-1-benzothiophene-5-carbonitrile (CID 130898597) is 4-chloro-7-(chloromethyl)-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 4-chloro-7-(chloromethyl)-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 4-chloro-7-(chloromethyl)-1-benzothiophene-5-carbonitrile is N#Cc1cc(CCl)c2sccc2c1Cl.
What is the InChIKey of 4-chloro-7-(chloromethyl)-1-benzothiophene-5-carbonitrile?
The InChIKey is NZXYPRKGPQPKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2NS/c11-4-6-3-7(5-13)9(12)8-1-2-14-10(6)8/h1-3H,4H2.
What are the key properties of 4-chloro-7-(chloromethyl)-1-benzothiophene-5-carbonitrile?
4-chloro-7-(chloromethyl)-1-benzothiophene-5-carbonitrile has a molecular weight of 242.13 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-(chloromethyl)-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 130898597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).