2-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]cyclohepta-2,4,6-trien-1-one

C18H22OS2 — CID 10615539

IUPAC2-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]cyclohepta-2,4,6-trien-1-one
SMILESC=C/C(C)=C/CCC1(c2cccccc2=O)SCCCS1
InChIInChI=1S/C18H22OS2/c1-3-15(2)9-7-12-18(20-13-8-14-21-18)16-10-5-4-6-11-17(16)19/h3-6,9-11H,1,7-8,12-14H2,2H3/b15-9+
InChIKeyJPHZHMMZEOLHSD-OQLLNIDSSA-N
MW318.51 g/mol
LogP4.98
Rot. Bonds5

About 2-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]cyclohepta-2,4,6-trien-1-one

2-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]cyclohepta-2,4,6-trien-1-one (PubChem CID 10615539) has the molecular formula C18H22OS2 and a molecular weight of 318.51 g/mol. Its IUPAC name is 2-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]cyclohepta-2,4,6-trien-1-one
PubChem CID10615539
Molecular FormulaC18H22OS2
Molecular Weight318.51 g/mol
Exact Mass318.11
IUPAC Name2-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]cyclohepta-2,4,6-trien-1-one
SMILESC=C/C(C)=C/CCC1(c2cccccc2=O)SCCCS1
InChIInChI=1S/C18H22OS2/c1-3-15(2)9-7-12-18(20-13-8-14-21-18)16-10-5-4-6-11-17(16)19/h3-6,9-11H,1,7-8,12-14H2,2H3/b15-9+
InChIKeyJPHZHMMZEOLHSD-OQLLNIDSSA-N
XLogP4.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]cyclohepta-2,4,6-trien-1-one 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 2-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]cyclohepta-2,4,6-trien-1-one (CID 10615539) is 2-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]cyclohepta-2,4,6-trien-1-one is C=C/C(C)=C/CCC1(c2cccccc2=O)SCCCS1.
What is the InChIKey of 2-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]cyclohepta-2,4,6-trien-1-one?
The InChIKey is JPHZHMMZEOLHSD-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H22OS2/c1-3-15(2)9-7-12-18(20-13-8-14-21-18)16-10-5-4-6-11-17(16)19/h3-6,9-11H,1,7-8,12-14H2,2H3/b15-9+.
What are the key properties of 2-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]cyclohepta-2,4,6-trien-1-one?
2-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]cyclohepta-2,4,6-trien-1-one has a molecular weight of 318.51 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 10615539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).