methyl-[(1E,3Z,5Z)-3-methylhepta-1,3,5-trienyl]-phenyl-[(2E,4E,5Z)-4-propylideneocta-2,5-dien-2-yl]-λ4-sulfane

C26H36S — CID 143613508

IUPACmethyl-[(1E,3Z,5Z)-3-methylhepta-1,3,5-trienyl]-phenyl-[(2E,4E,5Z)-4-propylideneocta-2,5-dien-2-yl]-λ4-sulfane
SMILESC/C=C\C=C(C)/C=C/S(C)(/C(C)=C/C(/C=C\CC)=C/CC)c1ccccc1
InChIInChI=1S/C26H36S/c1-7-10-16-23(4)20-21-27(6,26-18-13-12-14-19-26)24(5)22-25(15-9-3)17-11-8-2/h7,10-22H,8-9H2,1-6H3/b10-7-,17-11-,21-20+,23-16-,24-22+,25-15+
InChIKeyRDFIFWKXWQUYAK-RUBSOOSTSA-N
MW380.64 g/mol
LogP8.72
Rot. Bonds9

About methyl-[(1E,3Z,5Z)-3-methylhepta-1,3,5-trienyl]-phenyl-[(2E,4E,5Z)-4-propylideneocta-2,5-dien-2-yl]-λ4-sulfane

methyl-[(1E,3Z,5Z)-3-methylhepta-1,3,5-trienyl]-phenyl-[(2E,4E,5Z)-4-propylideneocta-2,5-dien-2-yl]-λ4-sulfane (PubChem CID 143613508) has the molecular formula C26H36S and a molecular weight of 380.64 g/mol. Its IUPAC name is methyl-[(1E,3Z,5Z)-3-methylhepta-1,3,5-trienyl]-phenyl-[(2E,4E,5Z)-4-propylideneocta-2,5-dien-2-yl]-λ4-sulfane.

Molecular Properties

Compound Namemethyl-[(1E,3Z,5Z)-3-methylhepta-1,3,5-trienyl]-phenyl-[(2E,4E,5Z)-4-propylideneocta-2,5-dien-2-yl]-λ4-sulfane
PubChem CID143613508
Molecular FormulaC26H36S
Molecular Weight380.64 g/mol
Exact Mass380.25
IUPAC Namemethyl-[(1E,3Z,5Z)-3-methylhepta-1,3,5-trienyl]-phenyl-[(2E,4E,5Z)-4-propylideneocta-2,5-dien-2-yl]-λ4-sulfane
SMILESC/C=C\C=C(C)/C=C/S(C)(/C(C)=C/C(/C=C\CC)=C/CC)c1ccccc1
InChIInChI=1S/C26H36S/c1-7-10-16-23(4)20-21-27(6,26-18-13-12-14-19-26)24(5)22-25(15-9-3)17-11-8-2/h7,10-22H,8-9H2,1-6H3/b10-7-,17-11-,21-20+,23-16-,24-22+,25-15+
InChIKeyRDFIFWKXWQUYAK-RUBSOOSTSA-N
XLogP8.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.64
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl-[(1E,3Z,5Z)-3-methylhepta-1,3,5-trienyl]-phenyl-[(2E,4E,5Z)-4-propylideneocta-2,5-dien-2-yl]-λ4-sulfane?
The IUPAC name of methyl-[(1E,3Z,5Z)-3-methylhepta-1,3,5-trienyl]-phenyl-[(2E,4E,5Z)-4-propylideneocta-2,5-dien-2-yl]-λ4-sulfane (CID 143613508) is methyl-[(1E,3Z,5Z)-3-methylhepta-1,3,5-trienyl]-phenyl-[(2E,4E,5Z)-4-propylideneocta-2,5-dien-2-yl]-λ4-sulfane.
What is the SMILES notation for methyl-[(1E,3Z,5Z)-3-methylhepta-1,3,5-trienyl]-phenyl-[(2E,4E,5Z)-4-propylideneocta-2,5-dien-2-yl]-λ4-sulfane?
The canonical SMILES for methyl-[(1E,3Z,5Z)-3-methylhepta-1,3,5-trienyl]-phenyl-[(2E,4E,5Z)-4-propylideneocta-2,5-dien-2-yl]-λ4-sulfane is C/C=C\C=C(C)/C=C/S(C)(/C(C)=C/C(/C=C\CC)=C/CC)c1ccccc1.
What is the InChIKey of methyl-[(1E,3Z,5Z)-3-methylhepta-1,3,5-trienyl]-phenyl-[(2E,4E,5Z)-4-propylideneocta-2,5-dien-2-yl]-λ4-sulfane?
The InChIKey is RDFIFWKXWQUYAK-RUBSOOSTSA-N. The full InChI is InChI=1S/C26H36S/c1-7-10-16-23(4)20-21-27(6,26-18-13-12-14-19-26)24(5)22-25(15-9-3)17-11-8-2/h7,10-22H,8-9H2,1-6H3/b10-7-,17-11-,21-20+,23-16-,24-22+,25-15+.
What are the key properties of methyl-[(1E,3Z,5Z)-3-methylhepta-1,3,5-trienyl]-phenyl-[(2E,4E,5Z)-4-propylideneocta-2,5-dien-2-yl]-λ4-sulfane?
methyl-[(1E,3Z,5Z)-3-methylhepta-1,3,5-trienyl]-phenyl-[(2E,4E,5Z)-4-propylideneocta-2,5-dien-2-yl]-λ4-sulfane has a molecular weight of 380.64 g/mol, XLogP of 8.72, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(1E,3Z,5Z)-3-methylhepta-1,3,5-trienyl]-phenyl-[(2E,4E,5Z)-4-propylideneocta-2,5-dien-2-yl]-λ4-sulfane is sourced from PubChem (CID 143613508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).