2-[4-(9-thiabicyclo[3.3.1]non-2-en-3-ylmethyl)phenyl]benzonitrile

C22H21NS — CID 171971676

IUPAC2-[4-(9-thiabicyclo[3.3.1]non-2-en-3-ylmethyl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CC2=CC3CCCC(C2)S3)cc1
InChIInChI=1S/C22H21NS/c23-15-19-4-1-2-7-22(19)18-10-8-16(9-11-18)12-17-13-20-5-3-6-21(14-17)24-20/h1-2,4,7-11,13,20-21H,3,5-6,12,14H2
InChIKeyHKDACRARFWLCGE-UHFFFAOYSA-N
MW331.48 g/mol
LogP5.75
Rot. Bonds3

About 2-[4-(9-thiabicyclo[3.3.1]non-2-en-3-ylmethyl)phenyl]benzonitrile

2-[4-(9-thiabicyclo[3.3.1]non-2-en-3-ylmethyl)phenyl]benzonitrile (PubChem CID 171971676) has the molecular formula C22H21NS and a molecular weight of 331.48 g/mol. Its IUPAC name is 2-[4-(9-thiabicyclo[3.3.1]non-2-en-3-ylmethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-(9-thiabicyclo[3.3.1]non-2-en-3-ylmethyl)phenyl]benzonitrile
PubChem CID171971676
Molecular FormulaC22H21NS
Molecular Weight331.48 g/mol
Exact Mass331.14
IUPAC Name2-[4-(9-thiabicyclo[3.3.1]non-2-en-3-ylmethyl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CC2=CC3CCCC(C2)S3)cc1
InChIInChI=1S/C22H21NS/c23-15-19-4-1-2-7-22(19)18-10-8-16(9-11-18)12-17-13-20-5-3-6-21(14-17)24-20/h1-2,4,7-11,13,20-21H,3,5-6,12,14H2
InChIKeyHKDACRARFWLCGE-UHFFFAOYSA-N
XLogP5.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.48
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-(9-thiabicyclo[3.3.1]non-2-en-3-ylmethyl)phenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-Tert-butyl-2-methyl-1,3-dithian-2-yl)benzonitrile
CID 10062890
4-[2-Aminoethylsulfanyl(diphenyl)methyl]benzonitrile
CID 57326882
2-[4-[(3-Fluorophenyl)sulfanylmethyl]phenyl]benzonitrile
CID 172434572
4-[(Z)-[3-(trifluoromethyl)isothiochromen-1-ylidene]methyl]benzonitrile
CID 101576360
(Z)-3-benzylsulfanyl-2-phenylprop-2-enenitrile
CID 10562715
4,6-Diphenyl-3,4-dihydro-2H-thiopyran-3-carbonitrile
CID 12459599
4-[(4-Cyanophenyl)methylsulfanylmethyl]benzonitrile
CID 12964977
4-[4-[2-(5-Butyl-1,3-dithian-2-yl)ethyl]phenyl]-3-fluorobenzonitrile
CID 20162339
2-[1-(1,4-Dithian-2-yl)-2-(3-fluorophenyl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
CID 57077343
2-[1-(1,4-Dithian-2-yl)-2-(4-fluorophenyl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
CID 57160070
2-(Benzylsulfanylmethyl)benzonitrile;fluoroform
CID 70153729
2-[(3,4-Difluorophenyl)methylsulfanylmethyl]benzonitrile
CID 78816767

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-thiabicyclo[3.3.1]non-2-en-3-ylmethyl)phenyl]benzonitrile?
The IUPAC name of 2-[4-(9-thiabicyclo[3.3.1]non-2-en-3-ylmethyl)phenyl]benzonitrile (CID 171971676) is 2-[4-(9-thiabicyclo[3.3.1]non-2-en-3-ylmethyl)phenyl]benzonitrile.
What is the SMILES notation for 2-[4-(9-thiabicyclo[3.3.1]non-2-en-3-ylmethyl)phenyl]benzonitrile?
The canonical SMILES for 2-[4-(9-thiabicyclo[3.3.1]non-2-en-3-ylmethyl)phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(CC2=CC3CCCC(C2)S3)cc1.
What is the InChIKey of 2-[4-(9-thiabicyclo[3.3.1]non-2-en-3-ylmethyl)phenyl]benzonitrile?
The InChIKey is HKDACRARFWLCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NS/c23-15-19-4-1-2-7-22(19)18-10-8-16(9-11-18)12-17-13-20-5-3-6-21(14-17)24-20/h1-2,4,7-11,13,20-21H,3,5-6,12,14H2.
What are the key properties of 2-[4-(9-thiabicyclo[3.3.1]non-2-en-3-ylmethyl)phenyl]benzonitrile?
2-[4-(9-thiabicyclo[3.3.1]non-2-en-3-ylmethyl)phenyl]benzonitrile has a molecular weight of 331.48 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9-thiabicyclo[3.3.1]non-2-en-3-ylmethyl)phenyl]benzonitrile is sourced from PubChem (CID 171971676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).