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

C20H21OS+ — CID 58520281

IUPAC[(3Z,5Z)-5-hydroxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium
SMILESC=C(/C=C(C)\C(O)=C\C)[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20OS/c1-4-20(21)16(2)15-17(3)22(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h4-15H,3H2,1-2H3/p+1/b16-15-,20-4-
InChIKeyAIXIYOMCENMPFF-BCBXEJKPSA-O
MW309.45 g/mol
LogP5.64
Rot. Bonds5

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

[(3Z,5Z)-5-hydroxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium (PubChem CID 58520281) has the molecular formula C20H21OS+ and a molecular weight of 309.45 g/mol. Its IUPAC name is [(3Z,5Z)-5-hydroxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium.

Molecular Properties

Compound Name[(3Z,5Z)-5-hydroxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium
PubChem CID58520281
Molecular FormulaC20H21OS+
Molecular Weight309.45 g/mol
Exact Mass309.13
IUPAC Name[(3Z,5Z)-5-hydroxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium
SMILESC=C(/C=C(C)\C(O)=C\C)[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20OS/c1-4-20(21)16(2)15-17(3)22(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h4-15H,3H2,1-2H3/p+1/b16-15-,20-4-
InChIKeyAIXIYOMCENMPFF-BCBXEJKPSA-O
XLogP5.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.45
LogP ≤ 55.64
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of [(3Z,5Z)-5-hydroxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium?
The IUPAC name of [(3Z,5Z)-5-hydroxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium (CID 58520281) is [(3Z,5Z)-5-hydroxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium.
What is the SMILES notation for [(3Z,5Z)-5-hydroxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium?
The canonical SMILES for [(3Z,5Z)-5-hydroxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium is C=C(/C=C(C)\C(O)=C\C)[S+](c1ccccc1)c1ccccc1.
What is the InChIKey of [(3Z,5Z)-5-hydroxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium?
The InChIKey is AIXIYOMCENMPFF-BCBXEJKPSA-O. The full InChI is InChI=1S/C20H20OS/c1-4-20(21)16(2)15-17(3)22(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h4-15H,3H2,1-2H3/p+1/b16-15-,20-4-.
What are the key properties of [(3Z,5Z)-5-hydroxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium?
[(3Z,5Z)-5-hydroxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium has a molecular weight of 309.45 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5Z)-5-hydroxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium is sourced from PubChem (CID 58520281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).