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

C21H27OS+ — CID 176774457

IUPACcyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]sulfanium
SMILESC=C(/C=C(C)\C(=C\C)OC)[S+](C1=CCCC=C1)C1C=CC=CC1
InChIInChI=1S/C21H27OS/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/h5-6,8-10,12,14-16,19H,3,7,11,13H2,1-2,4H3/q+1/b17-16-,21-5-
InChIKeySQXYMCZLTRZOGV-GHPBHYPLSA-N
MW327.51 g/mol
LogP5.73
Rot. Bonds6

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

cyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]sulfanium (PubChem CID 176774457) has the molecular formula C21H27OS+ and a molecular weight of 327.51 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]sulfanium.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]sulfanium
PubChem CID176774457
Molecular FormulaC21H27OS+
Molecular Weight327.51 g/mol
Exact Mass327.18
IUPAC Namecyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]sulfanium
SMILESC=C(/C=C(C)\C(=C\C)OC)[S+](C1=CCCC=C1)C1C=CC=CC1
InChIInChI=1S/C21H27OS/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/h5-6,8-10,12,14-16,19H,3,7,11,13H2,1-2,4H3/q+1/b17-16-,21-5-
InChIKeySQXYMCZLTRZOGV-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 ≤ 500327.51
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 cyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]sulfanium with MolForge

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Related Compounds

6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-thiopyran
CID 102578463
6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-thiopyran
CID 102578465
7-methoxy-5aH-indeno[1,2-b][1]benzothiole
CID 18940774
2-Methoxy-1-methylsulfanylcyclohexa-1,3-diene
CID 19365556
6-iodo-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine
CID 20446474
5-(1-methoxyethenyl)-3,6-dihydro-2H-thiopyran
CID 20673454
2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine
CID 21288324
(5R)-2,2,4-trimethyl-5-propylsulfanyl-5,6-dihydrochromene
CID 57006800
4-(2H-thiopyran-2-yl)-2H-pyran
CID 66629073
2-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)-2H-pyran
CID 68582770
2,6-ditert-butyl-4-methoxy-2H-thiopyran
CID 70551003
5,8a-Dihydrothiopyrano[4,3-b]pyran
CID 70629360

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]sulfanium?
The IUPAC name of cyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]sulfanium (CID 176774457) is cyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]sulfanium.
What is the SMILES notation for cyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]sulfanium?
The canonical SMILES for cyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]sulfanium is C=C(/C=C(C)\C(=C\C)OC)[S+](C1=CCCC=C1)C1C=CC=CC1.
What is the InChIKey of cyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]sulfanium?
The InChIKey is SQXYMCZLTRZOGV-GHPBHYPLSA-N. The full InChI is InChI=1S/C21H27OS/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/h5-6,8-10,12,14-16,19H,3,7,11,13H2,1-2,4H3/q+1/b17-16-,21-5-.
What are the key properties of cyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]sulfanium?
cyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]sulfanium has a molecular weight of 327.51 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 cyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]sulfanium is sourced from PubChem (CID 176774457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).