4-[3-(4-fluorophenyl)-1-sulfinylprop-2-enyl]benzonitrile

C16H10FNOS — CID 173093284

IUPAC4-[3-(4-fluorophenyl)-1-sulfinylprop-2-enyl]benzonitrile
SMILESN#Cc1ccc(C(C=Cc2ccc(F)cc2)=S=O)cc1
InChIInChI=1S/C16H10FNOS/c17-15-8-3-12(4-9-15)5-10-16(20-19)14-6-1-13(11-18)2-7-14/h1-10H
InChIKeyACZYPPRUAZHYJA-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.14
Rot. Bonds3

About 4-[3-(4-fluorophenyl)-1-sulfinylprop-2-enyl]benzonitrile

4-[3-(4-fluorophenyl)-1-sulfinylprop-2-enyl]benzonitrile (PubChem CID 173093284) has the molecular formula C16H10FNOS and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-1-sulfinylprop-2-enyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-1-sulfinylprop-2-enyl]benzonitrile
PubChem CID173093284
Molecular FormulaC16H10FNOS
Molecular Weight283.33 g/mol
Exact Mass283.05
IUPAC Name4-[3-(4-fluorophenyl)-1-sulfinylprop-2-enyl]benzonitrile
SMILESN#Cc1ccc(C(C=Cc2ccc(F)cc2)=S=O)cc1
InChIInChI=1S/C16H10FNOS/c17-15-8-3-12(4-9-15)5-10-16(20-19)14-6-1-13(11-18)2-7-14/h1-10H
InChIKeyACZYPPRUAZHYJA-UHFFFAOYSA-N
XLogP3.14
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-bromophenyl)-1-sulfinylprop-2-enyl]benzonitrile
CID 173093286
4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7515031
4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 6311508
4-[(E)-3-oxobut-1-enyl]benzonitrile
CID 11126721
4-[2-(4-cyanophenyl)ethenyl]benzoic acid
CID 70535235
2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 6215161
4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile
CID 4020820
4-[3-(4-methylsulfonylphenyl)prop-2-enoyl]benzonitrile
CID 71317688
4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270
4-[2-(4-fluorophenyl)sulfanylacetyl]benzonitrile
CID 43225044
4-[(E)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoyl]benzonitrile
CID 60593947
4-[(E)-1-[(E)-1-(4-cyanophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-2-enyl]benzonitrile
CID 87211067

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-1-sulfinylprop-2-enyl]benzonitrile?
The IUPAC name of 4-[3-(4-fluorophenyl)-1-sulfinylprop-2-enyl]benzonitrile (CID 173093284) is 4-[3-(4-fluorophenyl)-1-sulfinylprop-2-enyl]benzonitrile.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-1-sulfinylprop-2-enyl]benzonitrile?
The canonical SMILES for 4-[3-(4-fluorophenyl)-1-sulfinylprop-2-enyl]benzonitrile is N#Cc1ccc(C(C=Cc2ccc(F)cc2)=S=O)cc1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-1-sulfinylprop-2-enyl]benzonitrile?
The InChIKey is ACZYPPRUAZHYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FNOS/c17-15-8-3-12(4-9-15)5-10-16(20-19)14-6-1-13(11-18)2-7-14/h1-10H.
What are the key properties of 4-[3-(4-fluorophenyl)-1-sulfinylprop-2-enyl]benzonitrile?
4-[3-(4-fluorophenyl)-1-sulfinylprop-2-enyl]benzonitrile has a molecular weight of 283.33 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-1-sulfinylprop-2-enyl]benzonitrile is sourced from PubChem (CID 173093284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).