[5-[(E)-2-(4-methylphenyl)ethenyl]-3-phenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate

C18H15ClO4S2 — CID 134908558

IUPAC[5-[(E)-2-(4-methylphenyl)ethenyl]-3-phenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate
SMILESCc1ccc(/C=C/C2=S(O[Cl+3]([O-])([O-])[O-])SC(c3ccccc3)=C2)cc1
InChIInChI=1S/C18H15ClO4S2/c1-14-7-9-15(10-8-14)11-12-17-13-18(16-5-3-2-4-6-16)24-25(17)23-19(20,21)22/h2-13H,1H3/b12-11+
InChIKeyIAOMGVGRVXWLEV-VAWYXSNFSA-N
MW394.90 g/mol
LogP1.98
Rot. Bonds5

About [5-[(E)-2-(4-methylphenyl)ethenyl]-3-phenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate

[5-[(E)-2-(4-methylphenyl)ethenyl]-3-phenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate (PubChem CID 134908558) has the molecular formula C18H15ClO4S2 and a molecular weight of 394.90 g/mol. Its IUPAC name is [5-[(E)-2-(4-methylphenyl)ethenyl]-3-phenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate.

Molecular Properties

Compound Name[5-[(E)-2-(4-methylphenyl)ethenyl]-3-phenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate
PubChem CID134908558
Molecular FormulaC18H15ClO4S2
Molecular Weight394.90 g/mol
Exact Mass394.01
IUPAC Name[5-[(E)-2-(4-methylphenyl)ethenyl]-3-phenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate
SMILESCc1ccc(/C=C/C2=S(O[Cl+3]([O-])([O-])[O-])SC(c3ccccc3)=C2)cc1
InChIInChI=1S/C18H15ClO4S2/c1-14-7-9-15(10-8-14)11-12-17-13-18(16-5-3-2-4-6-16)24-25(17)23-19(20,21)22/h2-13H,1H3/b12-11+
InChIKeyIAOMGVGRVXWLEV-VAWYXSNFSA-N
XLogP1.98
TPSA78.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-[(E)-2-(4-methylphenyl)ethenyl]-3-phenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate 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

methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 91206086
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 90770914
N-methyl-4-[2-[4-[2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-N-phenylaniline
CID 155621570
ethenoxyethene;1-methyl-4-(2-phenylethenyl)benzene
CID 175119334
2-[4-[[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]methyl]phenyl]-5-phenylthiophene
CID 163655314
1,4-bis[(Z)-2-(4-methylphenyl)ethenyl]naphthalene
CID 147563124
4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 14366502
[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-triphenylphosphanium
CID 58231993
N,N-diphenyl-4-[4-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]aniline;N,N-diphenyl-4-[4-[2-(4-phenylphenyl)ethenyl]phenyl]aniline;4-methyl-N-(4-methylphenyl)-N-[4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]buta-1,3-dienyl]phenyl]aniline;4-methyl-N-(4-methylphenyl)-N-[4-[4-(2-phenylethenyl)phenyl]phenyl]aniline
CID 160612024
1-[3,5-bis[3-[(E)-2-(4-methylphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(4-methylphenyl)ethenyl]azulene
CID 101271450
4-methyl-N-(4-methylphenyl)-N-[4-[2-[2-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]aniline
CID 59920498

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-2-(4-methylphenyl)ethenyl]-3-phenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate?
The IUPAC name of [5-[(E)-2-(4-methylphenyl)ethenyl]-3-phenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate (CID 134908558) is [5-[(E)-2-(4-methylphenyl)ethenyl]-3-phenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate.
What is the SMILES notation for [5-[(E)-2-(4-methylphenyl)ethenyl]-3-phenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate?
The canonical SMILES for [5-[(E)-2-(4-methylphenyl)ethenyl]-3-phenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate is Cc1ccc(/C=C/C2=S(O[Cl+3]([O-])([O-])[O-])SC(c3ccccc3)=C2)cc1.
What is the InChIKey of [5-[(E)-2-(4-methylphenyl)ethenyl]-3-phenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate?
The InChIKey is IAOMGVGRVXWLEV-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H15ClO4S2/c1-14-7-9-15(10-8-14)11-12-17-13-18(16-5-3-2-4-6-16)24-25(17)23-19(20,21)22/h2-13H,1H3/b12-11+.
What are the key properties of [5-[(E)-2-(4-methylphenyl)ethenyl]-3-phenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate?
[5-[(E)-2-(4-methylphenyl)ethenyl]-3-phenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate has a molecular weight of 394.90 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-2-(4-methylphenyl)ethenyl]-3-phenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate is sourced from PubChem (CID 134908558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).