3-chloro-5-(chloromethyl)-1-benzothiophene-6-carbonitrile

C10H5Cl2NS — CID 130956888

IUPAC3-chloro-5-(chloromethyl)-1-benzothiophene-6-carbonitrile
SMILESN#Cc1cc2scc(Cl)c2cc1CCl
InChIInChI=1S/C10H5Cl2NS/c11-3-6-1-8-9(12)5-14-10(8)2-7(6)4-13/h1-2,5H,3H2
InChIKeyWJEMECMIOFHMQD-UHFFFAOYSA-N
MW242.13 g/mol
LogP4.17
Rot. Bonds1

About 3-chloro-5-(chloromethyl)-1-benzothiophene-6-carbonitrile

3-chloro-5-(chloromethyl)-1-benzothiophene-6-carbonitrile (PubChem CID 130956888) has the molecular formula C10H5Cl2NS and a molecular weight of 242.13 g/mol. Its IUPAC name is 3-chloro-5-(chloromethyl)-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-(chloromethyl)-1-benzothiophene-6-carbonitrile
PubChem CID130956888
Molecular FormulaC10H5Cl2NS
Molecular Weight242.13 g/mol
Exact Mass240.95
IUPAC Name3-chloro-5-(chloromethyl)-1-benzothiophene-6-carbonitrile
SMILESN#Cc1cc2scc(Cl)c2cc1CCl
InChIInChI=1S/C10H5Cl2NS/c11-3-6-1-8-9(12)5-14-10(8)2-7(6)4-13/h1-2,5H,3H2
InChIKeyWJEMECMIOFHMQD-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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Related Compounds

5-(chloromethyl)-6-methyl-1-benzothiophene-3-carbonitrile
CID 130870541
3-bromo-6-chloro-5-(chloromethyl)-1-benzothiophene
CID 131138182
5-(bromomethyl)-3-chloro-6-ethyl-1-benzothiophene
CID 130840069
3-(chloromethyl)-4-sulfanyl-1-benzothiophene-5-carbonitrile
CID 130987967
5-chloro-4-(chloromethyl)-1-benzothiophene-3-carbonitrile
CID 130792722
3-bromo-6-ethyl-1-benzothiophene-5-carbonitrile
CID 131215378
5-amino-3-(bromomethyl)-1-benzothiophene-6-carbonitrile
CID 130961310
4-chloro-7-(chloromethyl)-1-benzothiophene-5-carbonitrile
CID 130898597
3-(bromomethyl)-5-hydroxy-1-benzothiophene-6-carbonitrile
CID 130955874
4-bromo-5-(chloromethyl)-1-benzothiophene-3-carbonitrile
CID 130971923
5-bromo-3,6-dichloro-1-benzothiophene
CID 131053565
5-bromo-1-benzothiophene-3,6-dicarbonitrile
CID 131123178

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(chloromethyl)-1-benzothiophene-6-carbonitrile?
The IUPAC name of 3-chloro-5-(chloromethyl)-1-benzothiophene-6-carbonitrile (CID 130956888) is 3-chloro-5-(chloromethyl)-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 3-chloro-5-(chloromethyl)-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 3-chloro-5-(chloromethyl)-1-benzothiophene-6-carbonitrile is N#Cc1cc2scc(Cl)c2cc1CCl.
What is the InChIKey of 3-chloro-5-(chloromethyl)-1-benzothiophene-6-carbonitrile?
The InChIKey is WJEMECMIOFHMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2NS/c11-3-6-1-8-9(12)5-14-10(8)2-7(6)4-13/h1-2,5H,3H2.
What are the key properties of 3-chloro-5-(chloromethyl)-1-benzothiophene-6-carbonitrile?
3-chloro-5-(chloromethyl)-1-benzothiophene-6-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 3-chloro-5-(chloromethyl)-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 130956888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).