[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium

C21H23OS+ — CID 58051899

IUPAC[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium
SMILESC=C(/C=C(C)\C(=C\C)OC)[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23OS/c1-5-21(22-4)17(2)16-18(3)23(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h5-16H,3H2,1-2,4H3/q+1/b17-16-,21-5-
InChIKeyQYIUTIDUWMOFKR-GHPBHYPLSA-N
MW323.48 g/mol
LogP5.73
Rot. Bonds6

About [(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium

[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium (PubChem CID 58051899) has the molecular formula C21H23OS+ and a molecular weight of 323.48 g/mol. Its IUPAC name is [(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium.

Molecular Properties

Compound Name[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium
PubChem CID58051899
Molecular FormulaC21H23OS+
Molecular Weight323.48 g/mol
Exact Mass323.15
IUPAC Name[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium
SMILESC=C(/C=C(C)\C(=C\C)OC)[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23OS/c1-5-21(22-4)17(2)16-18(3)23(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h5-16H,3H2,1-2,4H3/q+1/b17-16-,21-5-
InChIKeyQYIUTIDUWMOFKR-GHPBHYPLSA-N
XLogP5.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium 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 [(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium?
The IUPAC name of [(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium (CID 58051899) is [(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium.
What is the SMILES notation for [(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium?
The canonical SMILES for [(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium is C=C(/C=C(C)\C(=C\C)OC)[S+](c1ccccc1)c1ccccc1.
What is the InChIKey of [(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium?
The InChIKey is QYIUTIDUWMOFKR-GHPBHYPLSA-N. The full InChI is InChI=1S/C21H23OS/c1-5-21(22-4)17(2)16-18(3)23(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h5-16H,3H2,1-2,4H3/q+1/b17-16-,21-5-.
What are the key properties of [(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium?
[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium has a molecular weight of 323.48 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium is sourced from PubChem (CID 58051899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).