3-fluoro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]benzonitrile

C17H16FNOS — CID 64692306

IUPAC3-fluoro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]benzonitrile
SMILESCC(C)c1ccc(S(=O)Cc2ccc(C#N)cc2F)cc1
InChIInChI=1S/C17H16FNOS/c1-12(2)14-5-7-16(8-6-14)21(20)11-15-4-3-13(10-19)9-17(15)18/h3-9,12H,11H2,1-2H3
InChIKeyNEYRHTJWKCLGDN-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.13
Rot. Bonds4

About 3-fluoro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]benzonitrile

3-fluoro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]benzonitrile (PubChem CID 64692306) has the molecular formula C17H16FNOS and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-fluoro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]benzonitrile
PubChem CID64692306
Molecular FormulaC17H16FNOS
Molecular Weight301.39 g/mol
Exact Mass301.09
IUPAC Name3-fluoro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]benzonitrile
SMILESCC(C)c1ccc(S(=O)Cc2ccc(C#N)cc2F)cc1
InChIInChI=1S/C17H16FNOS/c1-12(2)14-5-7-16(8-6-14)21(20)11-15-4-3-13(10-19)9-17(15)18/h3-9,12H,11H2,1-2H3
InChIKeyNEYRHTJWKCLGDN-UHFFFAOYSA-N
XLogP4.13
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-fluoro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]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-[(4-chlorophenyl)sulfinylmethyl]-3-fluorobenzonitrile
CID 64692080
3-fluoro-4-[(4-fluorophenyl)sulfinylmethyl]benzonitrile
CID 64691282
4-(benzenesulfinylmethyl)-3-fluorobenzonitrile
CID 64690863
3-fluoro-4-[[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]methyl]benzonitrile
CID 97231659
3-fluoro-4-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile
CID 166089118
methyl 3-[(4-cyano-2-fluorophenyl)methylsulfinyl]butanoate
CID 66115542
[2-fluoro-3-[(4-propan-2-ylphenyl)sulfinylmethyl]phenyl]methanamine
CID 107120148
3-fluoro-4-(propan-2-yloxymethyl)benzonitrile
CID 24696475
3-fluoro-4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81347792
[3-chloro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]phenyl]methanamine
CID 102670629
4-[(2,4-difluorophenyl)sulfinylmethyl]-3-methylbenzonitrile
CID 114486106
4-(butan-2-ylsulfonylmethyl)-3-fluorobenzonitrile
CID 64691816

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]benzonitrile (CID 64692306) is 3-fluoro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]benzonitrile is CC(C)c1ccc(S(=O)Cc2ccc(C#N)cc2F)cc1.
What is the InChIKey of 3-fluoro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]benzonitrile?
The InChIKey is NEYRHTJWKCLGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNOS/c1-12(2)14-5-7-16(8-6-14)21(20)11-15-4-3-13(10-19)9-17(15)18/h3-9,12H,11H2,1-2H3.
What are the key properties of 3-fluoro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]benzonitrile?
3-fluoro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]benzonitrile has a molecular weight of 301.39 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]benzonitrile is sourced from PubChem (CID 64692306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).