3-[4-(bromomethyl)phenyl]-1-benzothiophene-2-carbonitrile

C16H10BrNS — CID 18946734

IUPAC3-[4-(bromomethyl)phenyl]-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2ccccc2c1-c1ccc(CBr)cc1
InChIInChI=1S/C16H10BrNS/c17-9-11-5-7-12(8-6-11)16-13-3-1-2-4-14(13)19-15(16)10-18/h1-8H,9H2
InChIKeyRZRPVBIBIPOALU-UHFFFAOYSA-N
MW328.23 g/mol
LogP5.33
Rot. Bonds2

About 3-[4-(bromomethyl)phenyl]-1-benzothiophene-2-carbonitrile

3-[4-(bromomethyl)phenyl]-1-benzothiophene-2-carbonitrile (PubChem CID 18946734) has the molecular formula C16H10BrNS and a molecular weight of 328.23 g/mol. Its IUPAC name is 3-[4-(bromomethyl)phenyl]-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name3-[4-(bromomethyl)phenyl]-1-benzothiophene-2-carbonitrile
PubChem CID18946734
Molecular FormulaC16H10BrNS
Molecular Weight328.23 g/mol
Exact Mass326.97
IUPAC Name3-[4-(bromomethyl)phenyl]-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2ccccc2c1-c1ccc(CBr)cc1
InChIInChI=1S/C16H10BrNS/c17-9-11-5-7-12(8-6-11)16-13-3-1-2-4-14(13)19-15(16)10-18/h1-8H,9H2
InChIKeyRZRPVBIBIPOALU-UHFFFAOYSA-N
XLogP5.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.23
LogP ≤ 55.33
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

3-(4-methylphenyl)-1-benzothiophene-2-carbonitrile
CID 139640902
3-amino-1-benzothiophene-2-carbonitrile
CID 821951
2-[2-(4-methylphenyl)ethynyl]-3-phenyl-1-benzothiophene
CID 166447525
1,1'-biphenyl;1-(bromomethyl)-4-phenylbenzene
CID 174560327
5-(hydroxymethyl)-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile
CID 131986399
3-propan-2-yloxy-1-benzothiophene-2-carbonitrile
CID 56976566
9,10-bis[3,5-bis(bromomethyl)phenyl]anthracene
CID 139834387
3-[(3-chlorophenyl)methoxy]-1-benzothiophene-2-carbonitrile
CID 1489756
ethane;bis(2-methyl-1-benzothiophene-3-carbonitrile)
CID 165403824
2-(4-bromobutoxy)-3-(4-bromophenyl)-1-benzothiophene
CID 22314207
5-(bromomethyl)-2-[4-(bromomethyl)phenyl]benzonitrile
CID 139840124
4-(4-oxo-1,3-benzothiazin-2-yl)benzonitrile
CID 58610096

Frequently Asked Questions

What is the IUPAC name of 3-[4-(bromomethyl)phenyl]-1-benzothiophene-2-carbonitrile?
The IUPAC name of 3-[4-(bromomethyl)phenyl]-1-benzothiophene-2-carbonitrile (CID 18946734) is 3-[4-(bromomethyl)phenyl]-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 3-[4-(bromomethyl)phenyl]-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 3-[4-(bromomethyl)phenyl]-1-benzothiophene-2-carbonitrile is N#Cc1sc2ccccc2c1-c1ccc(CBr)cc1.
What is the InChIKey of 3-[4-(bromomethyl)phenyl]-1-benzothiophene-2-carbonitrile?
The InChIKey is RZRPVBIBIPOALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrNS/c17-9-11-5-7-12(8-6-11)16-13-3-1-2-4-14(13)19-15(16)10-18/h1-8H,9H2.
What are the key properties of 3-[4-(bromomethyl)phenyl]-1-benzothiophene-2-carbonitrile?
3-[4-(bromomethyl)phenyl]-1-benzothiophene-2-carbonitrile has a molecular weight of 328.23 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)phenyl]-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 18946734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).