[(2E,4Z)-hepta-2,4-dien-2-yl]-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-phenylsulfanium

C20H25S+ — CID 143451215

IUPAC[(2E,4Z)-hepta-2,4-dien-2-yl]-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-phenylsulfanium
SMILESC=C(C)/C=C\C(=C)[S+](/C(C)=C/C=C\CC)c1ccccc1
InChIInChI=1S/C20H25S/c1-6-7-9-12-18(4)21(19(5)16-15-17(2)3)20-13-10-8-11-14-20/h7-16H,2,5-6H2,1,3-4H3/q+1/b9-7-,16-15-,18-12+
InChIKeyDTEIBXYZIUXBJW-FNAPMLIDSA-N
MW297.49 g/mol
LogP6.18
Rot. Bonds7

About [(2E,4Z)-hepta-2,4-dien-2-yl]-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-phenylsulfanium

[(2E,4Z)-hepta-2,4-dien-2-yl]-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-phenylsulfanium (PubChem CID 143451215) has the molecular formula C20H25S+ and a molecular weight of 297.49 g/mol. Its IUPAC name is [(2E,4Z)-hepta-2,4-dien-2-yl]-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-phenylsulfanium.

Molecular Properties

Compound Name[(2E,4Z)-hepta-2,4-dien-2-yl]-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-phenylsulfanium
PubChem CID143451215
Molecular FormulaC20H25S+
Molecular Weight297.49 g/mol
Exact Mass297.17
IUPAC Name[(2E,4Z)-hepta-2,4-dien-2-yl]-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-phenylsulfanium
SMILESC=C(C)/C=C\C(=C)[S+](/C(C)=C/C=C\CC)c1ccccc1
InChIInChI=1S/C20H25S/c1-6-7-9-12-18(4)21(19(5)16-15-17(2)3)20-13-10-8-11-14-20/h7-16H,2,5-6H2,1,3-4H3/q+1/b9-7-,16-15-,18-12+
InChIKeyDTEIBXYZIUXBJW-FNAPMLIDSA-N
XLogP6.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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 [(2E,4Z)-hepta-2,4-dien-2-yl]-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-phenylsulfanium?
The IUPAC name of [(2E,4Z)-hepta-2,4-dien-2-yl]-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-phenylsulfanium (CID 143451215) is [(2E,4Z)-hepta-2,4-dien-2-yl]-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-phenylsulfanium.
What is the SMILES notation for [(2E,4Z)-hepta-2,4-dien-2-yl]-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-phenylsulfanium?
The canonical SMILES for [(2E,4Z)-hepta-2,4-dien-2-yl]-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-phenylsulfanium is C=C(C)/C=C\C(=C)[S+](/C(C)=C/C=C\CC)c1ccccc1.
What is the InChIKey of [(2E,4Z)-hepta-2,4-dien-2-yl]-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-phenylsulfanium?
The InChIKey is DTEIBXYZIUXBJW-FNAPMLIDSA-N. The full InChI is InChI=1S/C20H25S/c1-6-7-9-12-18(4)21(19(5)16-15-17(2)3)20-13-10-8-11-14-20/h7-16H,2,5-6H2,1,3-4H3/q+1/b9-7-,16-15-,18-12+.
What are the key properties of [(2E,4Z)-hepta-2,4-dien-2-yl]-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-phenylsulfanium?
[(2E,4Z)-hepta-2,4-dien-2-yl]-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-phenylsulfanium has a molecular weight of 297.49 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z)-hepta-2,4-dien-2-yl]-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-phenylsulfanium is sourced from PubChem (CID 143451215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).