(E)-5-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enenitrile

C14H10BrNOS2 — CID 42624952

IUPAC(E)-5-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enenitrile
SMILESN#CC(C(=O)/C=C/c1ccc(Br)cc1)=C1SCCS1
InChIInChI=1S/C14H10BrNOS2/c15-11-4-1-10(2-5-11)3-6-13(17)12(9-16)14-18-7-8-19-14/h1-6H,7-8H2/b6-3+
InChIKeyZLNWMNNPWZFRQB-ZZXKWVIFSA-N
MW352.28 g/mol
LogP4.25
Rot. Bonds3

About (E)-5-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enenitrile

(E)-5-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enenitrile (PubChem CID 42624952) has the molecular formula C14H10BrNOS2 and a molecular weight of 352.28 g/mol. Its IUPAC name is (E)-5-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enenitrile.

Molecular Properties

Compound Name(E)-5-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enenitrile
PubChem CID42624952
Molecular FormulaC14H10BrNOS2
Molecular Weight352.28 g/mol
Exact Mass350.94
IUPAC Name(E)-5-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enenitrile
SMILESN#CC(C(=O)/C=C/c1ccc(Br)cc1)=C1SCCS1
InChIInChI=1S/C14H10BrNOS2/c15-11-4-1-10(2-5-11)3-6-13(17)12(9-16)14-18-7-8-19-14/h1-6H,7-8H2/b6-3+
InChIKeyZLNWMNNPWZFRQB-ZZXKWVIFSA-N
XLogP4.25
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-5-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enenitrile 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

(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-phenylpent-4-enenitrile
CID 102424246
(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enenitrile
CID 102424252
1,5-bis(4-bromophenyl)penta-1,4-dien-3-one
CID 5127600
(Z)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid
CID 2459259
(E)-3-(4-bromophenyl)-N-cyclopropylprop-2-enamide
CID 903325
(E)-3-(4-bromophenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one
CID 12554455
2-[(E)-3-(4-bromophenyl)-1-phenylprop-2-enylidene]propanedinitrile
CID 911528
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
1,7-bis[4-(dimethylamino)phenyl]-4-(1,3-dithian-2-ylidene)hepta-1,6-diene-3,5-dione
CID 3671002
3-(4-bromophenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide
CID 77109962
3-(4-bromophenyl)-1-cyclohexylprop-2-en-1-one
CID 4000745
3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 5058589

Frequently Asked Questions

What is the IUPAC name of (E)-5-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enenitrile?
The IUPAC name of (E)-5-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enenitrile (CID 42624952) is (E)-5-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enenitrile.
What is the SMILES notation for (E)-5-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enenitrile?
The canonical SMILES for (E)-5-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enenitrile is N#CC(C(=O)/C=C/c1ccc(Br)cc1)=C1SCCS1.
What is the InChIKey of (E)-5-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enenitrile?
The InChIKey is ZLNWMNNPWZFRQB-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H10BrNOS2/c15-11-4-1-10(2-5-11)3-6-13(17)12(9-16)14-18-7-8-19-14/h1-6H,7-8H2/b6-3+.
What are the key properties of (E)-5-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enenitrile?
(E)-5-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enenitrile has a molecular weight of 352.28 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enenitrile is sourced from PubChem (CID 42624952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).