3-[3-(4-fluorophenyl)sulfinylpropoxy]benzonitrile

C16H14FNO2S — CID 64691482

IUPAC3-[3-(4-fluorophenyl)sulfinylpropoxy]benzonitrile
SMILESN#Cc1cccc(OCCCS(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H14FNO2S/c17-14-5-7-16(8-6-14)21(19)10-2-9-20-15-4-1-3-13(11-15)12-18/h1,3-8,11H,2,9-10H2
InChIKeyZQDRQDGNZXNLHE-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.27
Rot. Bonds6

About 3-[3-(4-fluorophenyl)sulfinylpropoxy]benzonitrile

3-[3-(4-fluorophenyl)sulfinylpropoxy]benzonitrile (PubChem CID 64691482) has the molecular formula C16H14FNO2S and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)sulfinylpropoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)sulfinylpropoxy]benzonitrile
PubChem CID64691482
Molecular FormulaC16H14FNO2S
Molecular Weight303.36 g/mol
Exact Mass303.07
IUPAC Name3-[3-(4-fluorophenyl)sulfinylpropoxy]benzonitrile
SMILESN#Cc1cccc(OCCCS(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H14FNO2S/c17-14-5-7-16(8-6-14)21(19)10-2-9-20-15-4-1-3-13(11-15)12-18/h1,3-8,11H,2,9-10H2
InChIKeyZQDRQDGNZXNLHE-UHFFFAOYSA-N
XLogP3.27
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-fluorophenyl)-4-oxobutoxy]benzonitrile
CID 60643686
3-(3-ethylsulfinylpropoxy)benzonitrile
CID 64692110
4-[3-(4-chlorophenyl)sulfinylpropoxy]benzonitrile
CID 64690860
3-[2-(2,4-difluorophenoxy)ethoxy]benzonitrile
CID 43289328
3-[3-(oxan-4-ylsulfinyl)propoxy]benzonitrile
CID 64690725
3-[2-(3-methylbutan-2-ylsulfinyl)ethoxy]benzonitrile
CID 107766998
3-[3-(4-fluorophenyl)-2-oxopropoxy]benzonitrile
CID 62030654
4-[3-(3-fluorophenoxy)propoxy]benzonitrile
CID 43289409
3-(6-bromohexoxy)benzonitrile
CID 13450889
3-(3-ethylsulfonylpropoxy)benzonitrile
CID 64691604
2-fluoro-4-(3-phenoxypropylsulfinyl)aniline
CID 81191334
[4-[3-(3-fluorophenyl)sulfinylpropoxy]phenyl]methanamine
CID 81333382

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)sulfinylpropoxy]benzonitrile?
The IUPAC name of 3-[3-(4-fluorophenyl)sulfinylpropoxy]benzonitrile (CID 64691482) is 3-[3-(4-fluorophenyl)sulfinylpropoxy]benzonitrile.
What is the SMILES notation for 3-[3-(4-fluorophenyl)sulfinylpropoxy]benzonitrile?
The canonical SMILES for 3-[3-(4-fluorophenyl)sulfinylpropoxy]benzonitrile is N#Cc1cccc(OCCCS(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 3-[3-(4-fluorophenyl)sulfinylpropoxy]benzonitrile?
The InChIKey is ZQDRQDGNZXNLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2S/c17-14-5-7-16(8-6-14)21(19)10-2-9-20-15-4-1-3-13(11-15)12-18/h1,3-8,11H,2,9-10H2.
What are the key properties of 3-[3-(4-fluorophenyl)sulfinylpropoxy]benzonitrile?
3-[3-(4-fluorophenyl)sulfinylpropoxy]benzonitrile has a molecular weight of 303.36 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)sulfinylpropoxy]benzonitrile is sourced from PubChem (CID 64691482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).