1,6-diphenylhex-3-en-1,5-diyne-3,4-dithiol

C18H12S2 — CID 72543052

IUPAC1,6-diphenylhex-3-en-1,5-diyne-3,4-dithiol
SMILESSC(C#Cc1ccccc1)=C(S)C#Cc1ccccc1
InChIInChI=1S/C18H12S2/c19-17(13-11-15-7-3-1-4-8-15)18(20)14-12-16-9-5-2-6-10-16/h1-10,19-20H
InChIKeyGMKOYPIWHYWNHD-UHFFFAOYSA-N
MW292.43 g/mol
LogP4.16
Rot. Bonds

About 1,6-diphenylhex-3-en-1,5-diyne-3,4-dithiol

1,6-diphenylhex-3-en-1,5-diyne-3,4-dithiol (PubChem CID 72543052) has the molecular formula C18H12S2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 1,6-diphenylhex-3-en-1,5-diyne-3,4-dithiol.

Molecular Properties

Compound Name1,6-diphenylhex-3-en-1,5-diyne-3,4-dithiol
PubChem CID72543052
Molecular FormulaC18H12S2
Molecular Weight292.43 g/mol
Exact Mass292.04
IUPAC Name1,6-diphenylhex-3-en-1,5-diyne-3,4-dithiol
SMILESSC(C#Cc1ccccc1)=C(S)C#Cc1ccccc1
InChIInChI=1S/C18H12S2/c19-17(13-11-15-7-3-1-4-8-15)18(20)14-12-16-9-5-2-6-10-16/h1-10,19-20H
InChIKeyGMKOYPIWHYWNHD-UHFFFAOYSA-N
XLogP4.16
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1,6-diphenylhex-3-en-1,5-diyne-3,4-dithiol 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

2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
CID 135041196
CID 135041196
[4-methyl-3-(2-phenylethynyl)pent-3-en-1-ynyl]benzene
CID 102191460
palladium;bis(3-phenylprop-2-ynoic acid)
CID 139238294
3-phenylprop-2-ynoyloxidanium
CID 155934787
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
12-phenyl(1,12-13C2)dodeca-1,3,5,7,9,11-hexaynylbenzene
CID 102289282
2-phenylethynylbenzene;sulfur dioxide
CID 175266779
oxophosphanium;2-phenylethynylbenzene
CID 161111354
S-(2-phenylethynyl) 3-phenylprop-2-ynethioate
CID 102375155

Frequently Asked Questions

What is the IUPAC name of 1,6-diphenylhex-3-en-1,5-diyne-3,4-dithiol?
The IUPAC name of 1,6-diphenylhex-3-en-1,5-diyne-3,4-dithiol (CID 72543052) is 1,6-diphenylhex-3-en-1,5-diyne-3,4-dithiol.
What is the SMILES notation for 1,6-diphenylhex-3-en-1,5-diyne-3,4-dithiol?
The canonical SMILES for 1,6-diphenylhex-3-en-1,5-diyne-3,4-dithiol is SC(C#Cc1ccccc1)=C(S)C#Cc1ccccc1.
What is the InChIKey of 1,6-diphenylhex-3-en-1,5-diyne-3,4-dithiol?
The InChIKey is GMKOYPIWHYWNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12S2/c19-17(13-11-15-7-3-1-4-8-15)18(20)14-12-16-9-5-2-6-10-16/h1-10,19-20H.
What are the key properties of 1,6-diphenylhex-3-en-1,5-diyne-3,4-dithiol?
1,6-diphenylhex-3-en-1,5-diyne-3,4-dithiol has a molecular weight of 292.43 g/mol, XLogP of 4.16, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diphenylhex-3-en-1,5-diyne-3,4-dithiol is sourced from PubChem (CID 72543052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).