5-chloro-4-(chloromethyl)-1-benzothiophene-3-carbonitrile

C10H5Cl2NS — CID 130792722

IUPAC5-chloro-4-(chloromethyl)-1-benzothiophene-3-carbonitrile
SMILESN#Cc1csc2ccc(Cl)c(CCl)c12
InChIInChI=1S/C10H5Cl2NS/c11-3-7-8(12)1-2-9-10(7)6(4-13)5-14-9/h1-2,5H,3H2
InChIKeyBJZULQOJXOAMHS-UHFFFAOYSA-N
MW242.13 g/mol
LogP4.17
Rot. Bonds1

About 5-chloro-4-(chloromethyl)-1-benzothiophene-3-carbonitrile

5-chloro-4-(chloromethyl)-1-benzothiophene-3-carbonitrile (PubChem CID 130792722) has the molecular formula C10H5Cl2NS and a molecular weight of 242.13 g/mol. Its IUPAC name is 5-chloro-4-(chloromethyl)-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-4-(chloromethyl)-1-benzothiophene-3-carbonitrile
PubChem CID130792722
Molecular FormulaC10H5Cl2NS
Molecular Weight242.13 g/mol
Exact Mass240.95
IUPAC Name5-chloro-4-(chloromethyl)-1-benzothiophene-3-carbonitrile
SMILESN#Cc1csc2ccc(Cl)c(CCl)c12
InChIInChI=1S/C10H5Cl2NS/c11-3-7-8(12)1-2-9-10(7)6(4-13)5-14-9/h1-2,5H,3H2
InChIKeyBJZULQOJXOAMHS-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

6-chloro-7-(chloromethyl)-1-benzothiophene-3-carbonitrile
CID 130792406
4-bromo-5-(chloromethyl)-1-benzothiophene-3-carbonitrile
CID 130971923
[5-chloro-4-(chloromethyl)-1-benzothiophen-3-yl]methanol
CID 131123869
5-bromo-4-chloro-1-benzothiophene-3-carbonitrile
CID 130820869
5-bromo-4-ethyl-1-benzothiophene-3-carbonitrile
CID 130788679
3-(chloromethyl)-4-sulfanyl-1-benzothiophene-5-carbonitrile
CID 130987967
4-sulfanyl-1-benzothiophene-3,5-dicarbonitrile
CID 130817031
4-amino-5-methyl-1-benzothiophene-3-carbonitrile
CID 130803327
2-[6-chloro-2-(chloromethyl)-3-cyanophenyl]acetic acid
CID 131479799
3-chloro-5-(chloromethyl)-1-benzothiophene-6-carbonitrile
CID 130956888
4-formyl-5-sulfanyl-1-benzothiophene-3-carbonitrile
CID 130870629
4-chloro-3-formyl-1-benzothiophene-5-carbonitrile
CID 131080556

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(chloromethyl)-1-benzothiophene-3-carbonitrile?
The IUPAC name of 5-chloro-4-(chloromethyl)-1-benzothiophene-3-carbonitrile (CID 130792722) is 5-chloro-4-(chloromethyl)-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 5-chloro-4-(chloromethyl)-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 5-chloro-4-(chloromethyl)-1-benzothiophene-3-carbonitrile is N#Cc1csc2ccc(Cl)c(CCl)c12.
What is the InChIKey of 5-chloro-4-(chloromethyl)-1-benzothiophene-3-carbonitrile?
The InChIKey is BJZULQOJXOAMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2NS/c11-3-7-8(12)1-2-9-10(7)6(4-13)5-14-9/h1-2,5H,3H2.
What are the key properties of 5-chloro-4-(chloromethyl)-1-benzothiophene-3-carbonitrile?
5-chloro-4-(chloromethyl)-1-benzothiophene-3-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 5-chloro-4-(chloromethyl)-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 130792722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).