4-(9-thiabicyclo[3.3.1]non-2-en-3-yl)-2-(trifluoromethyl)benzonitrile

C16H14F3NS — CID 171973970

IUPAC4-(9-thiabicyclo[3.3.1]non-2-en-3-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C2=CC3CCCC(C2)S3)cc1C(F)(F)F
InChIInChI=1S/C16H14F3NS/c17-16(18,19)15-8-10(4-5-11(15)9-20)12-6-13-2-1-3-14(7-12)21-13/h4-6,8,13-14H,1-3,7H2
InChIKeyZYSMKQUSTINKOR-UHFFFAOYSA-N
MW309.36 g/mol
LogP5.02
Rot. Bonds1

About 4-(9-thiabicyclo[3.3.1]non-2-en-3-yl)-2-(trifluoromethyl)benzonitrile

4-(9-thiabicyclo[3.3.1]non-2-en-3-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 171973970) has the molecular formula C16H14F3NS and a molecular weight of 309.36 g/mol. Its IUPAC name is 4-(9-thiabicyclo[3.3.1]non-2-en-3-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(9-thiabicyclo[3.3.1]non-2-en-3-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID171973970
Molecular FormulaC16H14F3NS
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Name4-(9-thiabicyclo[3.3.1]non-2-en-3-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C2=CC3CCCC(C2)S3)cc1C(F)(F)F
InChIInChI=1S/C16H14F3NS/c17-16(18,19)15-8-10(4-5-11(15)9-20)12-6-13-2-1-3-14(7-12)21-13/h4-6,8,13-14H,1-3,7H2
InChIKeyZYSMKQUSTINKOR-UHFFFAOYSA-N
XLogP5.02
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.36
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(9-thiabicyclo[3.3.1]non-2-en-3-yl)-2-(trifluoromethyl)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-cyclobutyloxy-2-(trifluoromethyl)benzonitrile
CID 46181472
4-[cyclopentyl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11521859
4-(oxan-4-ylsulfanyl)-2-(trifluoromethyl)benzonitrile
CID 62996609
2-[4-(9-thiabicyclo[3.3.1]non-2-en-3-ylmethyl)phenyl]benzonitrile
CID 171971676
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile
CID 127048377
tert-butyl 7-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968563
[4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite
CID 154965245
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile
CID 127048376
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
4-(3-aminocyclohexyl)oxy-2-(trifluoromethyl)benzonitrile
CID 79466047

Frequently Asked Questions

What is the IUPAC name of 4-(9-thiabicyclo[3.3.1]non-2-en-3-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(9-thiabicyclo[3.3.1]non-2-en-3-yl)-2-(trifluoromethyl)benzonitrile (CID 171973970) is 4-(9-thiabicyclo[3.3.1]non-2-en-3-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(9-thiabicyclo[3.3.1]non-2-en-3-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(9-thiabicyclo[3.3.1]non-2-en-3-yl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(C2=CC3CCCC(C2)S3)cc1C(F)(F)F.
What is the InChIKey of 4-(9-thiabicyclo[3.3.1]non-2-en-3-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is ZYSMKQUSTINKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NS/c17-16(18,19)15-8-10(4-5-11(15)9-20)12-6-13-2-1-3-14(7-12)21-13/h4-6,8,13-14H,1-3,7H2.
What are the key properties of 4-(9-thiabicyclo[3.3.1]non-2-en-3-yl)-2-(trifluoromethyl)benzonitrile?
4-(9-thiabicyclo[3.3.1]non-2-en-3-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 309.36 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-thiabicyclo[3.3.1]non-2-en-3-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171973970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).