O-(3,7-dimethylocta-2,6-dienyl) 2-(3,7-dimethylocta-2,6-dienoxy)benzenecarbothioate

C27H38O2S — CID 57048892

IUPACO-(3,7-dimethylocta-2,6-dienyl) 2-(3,7-dimethylocta-2,6-dienoxy)benzenecarbothioate
SMILESCC(C)=CCCC(C)=CCOC(=S)c1ccccc1OCC=C(C)CCC=C(C)C
InChIInChI=1S/C27H38O2S/c1-21(2)11-9-13-23(5)17-19-28-26-16-8-7-15-25(26)27(30)29-20-18-24(6)14-10-12-22(3)4/h7-8,11-12,15-18H,9-10,13-14,19-20H2,1-6H3
InChIKeyBOQLWUIQCWFLCP-UHFFFAOYSA-N
MW426.67 g/mol
LogP8.14
Rot. Bonds12

About O-(3,7-dimethylocta-2,6-dienyl) 2-(3,7-dimethylocta-2,6-dienoxy)benzenecarbothioate

O-(3,7-dimethylocta-2,6-dienyl) 2-(3,7-dimethylocta-2,6-dienoxy)benzenecarbothioate (PubChem CID 57048892) has the molecular formula C27H38O2S and a molecular weight of 426.67 g/mol. Its IUPAC name is O-(3,7-dimethylocta-2,6-dienyl) 2-(3,7-dimethylocta-2,6-dienoxy)benzenecarbothioate.

Molecular Properties

Compound NameO-(3,7-dimethylocta-2,6-dienyl) 2-(3,7-dimethylocta-2,6-dienoxy)benzenecarbothioate
PubChem CID57048892
Molecular FormulaC27H38O2S
Molecular Weight426.67 g/mol
Exact Mass426.26
IUPAC NameO-(3,7-dimethylocta-2,6-dienyl) 2-(3,7-dimethylocta-2,6-dienoxy)benzenecarbothioate
SMILESCC(C)=CCCC(C)=CCOC(=S)c1ccccc1OCC=C(C)CCC=C(C)C
InChIInChI=1S/C27H38O2S/c1-21(2)11-9-13-23(5)17-19-28-26-16-8-7-15-25(26)27(30)29-20-18-24(6)14-10-12-22(3)4/h7-8,11-12,15-18H,9-10,13-14,19-20H2,1-6H3
InChIKeyBOQLWUIQCWFLCP-UHFFFAOYSA-N
XLogP8.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.67
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethylocta-2,6-dienyl 2-(methylcarbamoyl)benzoate
CID 72641597
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate
CID 67644130
3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate
CID 140658272
1-(3,7-dimethylocta-2,6-dienoxy)-6-methoxyphenazine
CID 162858744
3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one
CID 54734730
3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl 2-nitrobenzoate
CID 54105007
(2E)-3,7-dimethylocta-2,6-dien-1-ol;2-methoxyphenol
CID 174793032
O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] propanethioate
CID 147404426
4,5-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxychromen-2-one
CID 22854217
diethyl 2-[4-[[2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzoyl]amino]phenyl]ethyl phosphate
CID 123607281
3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
CID 53484007
1-butyl-5-[2-(3,7-dimethylocta-2,6-dienoxy)phenyl]imidazole
CID 67055783

Frequently Asked Questions

What is the IUPAC name of O-(3,7-dimethylocta-2,6-dienyl) 2-(3,7-dimethylocta-2,6-dienoxy)benzenecarbothioate?
The IUPAC name of O-(3,7-dimethylocta-2,6-dienyl) 2-(3,7-dimethylocta-2,6-dienoxy)benzenecarbothioate (CID 57048892) is O-(3,7-dimethylocta-2,6-dienyl) 2-(3,7-dimethylocta-2,6-dienoxy)benzenecarbothioate.
What is the SMILES notation for O-(3,7-dimethylocta-2,6-dienyl) 2-(3,7-dimethylocta-2,6-dienoxy)benzenecarbothioate?
The canonical SMILES for O-(3,7-dimethylocta-2,6-dienyl) 2-(3,7-dimethylocta-2,6-dienoxy)benzenecarbothioate is CC(C)=CCCC(C)=CCOC(=S)c1ccccc1OCC=C(C)CCC=C(C)C.
What is the InChIKey of O-(3,7-dimethylocta-2,6-dienyl) 2-(3,7-dimethylocta-2,6-dienoxy)benzenecarbothioate?
The InChIKey is BOQLWUIQCWFLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O2S/c1-21(2)11-9-13-23(5)17-19-28-26-16-8-7-15-25(26)27(30)29-20-18-24(6)14-10-12-22(3)4/h7-8,11-12,15-18H,9-10,13-14,19-20H2,1-6H3.
What are the key properties of O-(3,7-dimethylocta-2,6-dienyl) 2-(3,7-dimethylocta-2,6-dienoxy)benzenecarbothioate?
O-(3,7-dimethylocta-2,6-dienyl) 2-(3,7-dimethylocta-2,6-dienoxy)benzenecarbothioate has a molecular weight of 426.67 g/mol, XLogP of 8.14, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3,7-dimethylocta-2,6-dienyl) 2-(3,7-dimethylocta-2,6-dienoxy)benzenecarbothioate is sourced from PubChem (CID 57048892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).