2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)cyclohexa-2,4-diene-1-thione

C21H30OS — CID 87353523

IUPAC2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)cyclohexa-2,4-diene-1-thione
SMILESCC(C)=CCCC(C)=CCCC(C)=CCOC1=CC=CCC1=S
InChIInChI=1S/C21H30OS/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-22-20-13-5-6-14-21(20)23/h5-6,9,11,13,15H,7-8,10,12,14,16H2,1-4H3
InChIKeyYHOBTTWCLVBMBR-UHFFFAOYSA-N
MW330.54 g/mol
LogP6.64
Rot. Bonds9

About 2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)cyclohexa-2,4-diene-1-thione

2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)cyclohexa-2,4-diene-1-thione (PubChem CID 87353523) has the molecular formula C21H30OS and a molecular weight of 330.54 g/mol. Its IUPAC name is 2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)cyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)cyclohexa-2,4-diene-1-thione
PubChem CID87353523
Molecular FormulaC21H30OS
Molecular Weight330.54 g/mol
Exact Mass330.20
IUPAC Name2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)cyclohexa-2,4-diene-1-thione
SMILESCC(C)=CCCC(C)=CCCC(C)=CCOC1=CC=CCC1=S
InChIInChI=1S/C21H30OS/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-22-20-13-5-6-14-21(20)23/h5-6,9,11,13,15H,7-8,10,12,14,16H2,1-4H3
InChIKeyYHOBTTWCLVBMBR-UHFFFAOYSA-N
XLogP6.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.54
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)cyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)cyclohexa-2,4-diene-1-thione (CID 87353523) is 2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)cyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)cyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)cyclohexa-2,4-diene-1-thione is CC(C)=CCCC(C)=CCCC(C)=CCOC1=CC=CCC1=S.
What is the InChIKey of 2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)cyclohexa-2,4-diene-1-thione?
The InChIKey is YHOBTTWCLVBMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30OS/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-22-20-13-5-6-14-21(20)23/h5-6,9,11,13,15H,7-8,10,12,14,16H2,1-4H3.
What are the key properties of 2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)cyclohexa-2,4-diene-1-thione?
2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)cyclohexa-2,4-diene-1-thione has a molecular weight of 330.54 g/mol, XLogP of 6.64, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)cyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87353523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).