4-bromo-2-(4-phenylbuta-1,3-dienyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane

C23H25BrO3S2 — CID 175919635

IUPAC4-bromo-2-(4-phenylbuta-1,3-dienyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane
SMILESCOc1cc(C2(C=CC=Cc3ccccc3)SCCC(Br)S2)cc(OC)c1OC
InChIInChI=1S/C23H25BrO3S2/c1-25-19-15-18(16-20(26-2)22(19)27-3)23(28-14-12-21(24)29-23)13-8-7-11-17-9-5-4-6-10-17/h4-11,13,15-16,21H,12,14H2,1-3H3
InChIKeyYVGMGDHCRLAPCI-UHFFFAOYSA-N
MW493.49 g/mol
LogP6.73
Rot. Bonds7

About 4-bromo-2-(4-phenylbuta-1,3-dienyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane

4-bromo-2-(4-phenylbuta-1,3-dienyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane (PubChem CID 175919635) has the molecular formula C23H25BrO3S2 and a molecular weight of 493.49 g/mol. Its IUPAC name is 4-bromo-2-(4-phenylbuta-1,3-dienyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane.

Molecular Properties

Compound Name4-bromo-2-(4-phenylbuta-1,3-dienyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane
PubChem CID175919635
Molecular FormulaC23H25BrO3S2
Molecular Weight493.49 g/mol
Exact Mass492.04
IUPAC Name4-bromo-2-(4-phenylbuta-1,3-dienyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane
SMILESCOc1cc(C2(C=CC=Cc3ccccc3)SCCC(Br)S2)cc(OC)c1OC
InChIInChI=1S/C23H25BrO3S2/c1-25-19-15-18(16-20(26-2)22(19)27-3)23(28-14-12-21(24)29-23)13-8-7-11-17-9-5-4-6-10-17/h4-11,13,15-16,21H,12,14H2,1-3H3
InChIKeyYVGMGDHCRLAPCI-UHFFFAOYSA-N
XLogP6.73
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-bromo-2-(4-phenylbuta-1,3-dienyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-phenylbuta-1,3-dienyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane?
The IUPAC name of 4-bromo-2-(4-phenylbuta-1,3-dienyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane (CID 175919635) is 4-bromo-2-(4-phenylbuta-1,3-dienyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane.
What is the SMILES notation for 4-bromo-2-(4-phenylbuta-1,3-dienyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane?
The canonical SMILES for 4-bromo-2-(4-phenylbuta-1,3-dienyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane is COc1cc(C2(C=CC=Cc3ccccc3)SCCC(Br)S2)cc(OC)c1OC.
What is the InChIKey of 4-bromo-2-(4-phenylbuta-1,3-dienyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane?
The InChIKey is YVGMGDHCRLAPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrO3S2/c1-25-19-15-18(16-20(26-2)22(19)27-3)23(28-14-12-21(24)29-23)13-8-7-11-17-9-5-4-6-10-17/h4-11,13,15-16,21H,12,14H2,1-3H3.
What are the key properties of 4-bromo-2-(4-phenylbuta-1,3-dienyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane?
4-bromo-2-(4-phenylbuta-1,3-dienyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane has a molecular weight of 493.49 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-phenylbuta-1,3-dienyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane is sourced from PubChem (CID 175919635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).