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

C16H10BrNOS — CID 173093286

IUPAC4-[3-(4-bromophenyl)-1-sulfinylprop-2-enyl]benzonitrile
SMILESN#Cc1ccc(C(C=Cc2ccc(Br)cc2)=S=O)cc1
InChIInChI=1S/C16H10BrNOS/c17-15-8-3-12(4-9-15)5-10-16(20-19)14-6-1-13(11-18)2-7-14/h1-10H
InChIKeyHOFBRFNMBBCGRG-UHFFFAOYSA-N
MW344.23 g/mol
LogP3.77
Rot. Bonds3

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

4-[3-(4-bromophenyl)-1-sulfinylprop-2-enyl]benzonitrile (PubChem CID 173093286) has the molecular formula C16H10BrNOS and a molecular weight of 344.23 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)-1-sulfinylprop-2-enyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)-1-sulfinylprop-2-enyl]benzonitrile
PubChem CID173093286
Molecular FormulaC16H10BrNOS
Molecular Weight344.23 g/mol
Exact Mass342.97
IUPAC Name4-[3-(4-bromophenyl)-1-sulfinylprop-2-enyl]benzonitrile
SMILESN#Cc1ccc(C(C=Cc2ccc(Br)cc2)=S=O)cc1
InChIInChI=1S/C16H10BrNOS/c17-15-8-3-12(4-9-15)5-10-16(20-19)14-6-1-13(11-18)2-7-14/h1-10H
InChIKeyHOFBRFNMBBCGRG-UHFFFAOYSA-N
XLogP3.77
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 53.77
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-fluorophenyl)-1-sulfinylprop-2-enyl]benzonitrile
CID 173093284
4-[(E)-2-[3,5-bis[(E)-2-(4-bromophenyl)ethenyl]phenyl]ethenyl]benzonitrile
CID 102018905
4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 6311508
4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7515031
4-[2-(4-cyanophenyl)ethenyl]benzoic acid
CID 70535235
4-[(E)-3-oxobut-1-enyl]benzonitrile
CID 11126721
4-[3-(4-methylsulfonylphenyl)prop-2-enoyl]benzonitrile
CID 71317688
4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270
4-[2-(4-bromophenyl)sulfanylacetyl]benzonitrile
CID 2341546
1-[(E)-2-(4-bromophenyl)ethenyl]-3-(4-cyanophenyl)urea
CID 108908790
4-[1,3-bis(4-bromophenyl)prop-2-enylsulfanylmethyl]benzonitrile
CID 135221956
4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile
CID 4020820

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)-1-sulfinylprop-2-enyl]benzonitrile?
The IUPAC name of 4-[3-(4-bromophenyl)-1-sulfinylprop-2-enyl]benzonitrile (CID 173093286) is 4-[3-(4-bromophenyl)-1-sulfinylprop-2-enyl]benzonitrile.
What is the SMILES notation for 4-[3-(4-bromophenyl)-1-sulfinylprop-2-enyl]benzonitrile?
The canonical SMILES for 4-[3-(4-bromophenyl)-1-sulfinylprop-2-enyl]benzonitrile is N#Cc1ccc(C(C=Cc2ccc(Br)cc2)=S=O)cc1.
What is the InChIKey of 4-[3-(4-bromophenyl)-1-sulfinylprop-2-enyl]benzonitrile?
The InChIKey is HOFBRFNMBBCGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrNOS/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-bromophenyl)-1-sulfinylprop-2-enyl]benzonitrile?
4-[3-(4-bromophenyl)-1-sulfinylprop-2-enyl]benzonitrile has a molecular weight of 344.23 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)-1-sulfinylprop-2-enyl]benzonitrile is sourced from PubChem (CID 173093286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).