O-[(1R,2E,6E)-3,7,11-trimethyl-1-trimethylsilyldodeca-2,6,10-trienyl] imidazole-1-carbothioate

C22H36N2OSSi — CID 166441512

IUPACO-[(1R,2E,6E)-3,7,11-trimethyl-1-trimethylsilyldodeca-2,6,10-trienyl] imidazole-1-carbothioate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/[C@H](OC(=S)n1ccnc1)[Si](C)(C)C
InChIInChI=1S/C22H36N2OSSi/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-21(27(5,6)7)25-22(26)24-15-14-23-17-24/h10,12,14-17,21H,8-9,11,13H2,1-7H3/b19-12+,20-16+/t21-/m1/s1
InChIKeyHPILVAFODRQOPM-MAGVHMQSSA-N
MW404.70 g/mol
LogP6.70
Rot. Bonds9

About O-[(1R,2E,6E)-3,7,11-trimethyl-1-trimethylsilyldodeca-2,6,10-trienyl] imidazole-1-carbothioate

O-[(1R,2E,6E)-3,7,11-trimethyl-1-trimethylsilyldodeca-2,6,10-trienyl] imidazole-1-carbothioate (PubChem CID 166441512) has the molecular formula C22H36N2OSSi and a molecular weight of 404.70 g/mol. Its IUPAC name is O-[(1R,2E,6E)-3,7,11-trimethyl-1-trimethylsilyldodeca-2,6,10-trienyl] imidazole-1-carbothioate.

Molecular Properties

Compound NameO-[(1R,2E,6E)-3,7,11-trimethyl-1-trimethylsilyldodeca-2,6,10-trienyl] imidazole-1-carbothioate
PubChem CID166441512
Molecular FormulaC22H36N2OSSi
Molecular Weight404.70 g/mol
Exact Mass404.23
IUPAC NameO-[(1R,2E,6E)-3,7,11-trimethyl-1-trimethylsilyldodeca-2,6,10-trienyl] imidazole-1-carbothioate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/[C@H](OC(=S)n1ccnc1)[Si](C)(C)C
InChIInChI=1S/C22H36N2OSSi/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-21(27(5,6)7)25-22(26)24-15-14-23-17-24/h10,12,14-17,21H,8-9,11,13H2,1-7H3/b19-12+,20-16+/t21-/m1/s1
InChIKeyHPILVAFODRQOPM-MAGVHMQSSA-N
XLogP6.70
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.70
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2Z)-1-methoxy-3,7-dimethylocta-2,6-dienyl]-trimethylsilane
CID 100914712
(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-triene-1,1-diol
CID 140692996
1-imidazol-1-yl-6-methylhept-5-en-1-one
CID 164676310
1,1-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethylocta-2,6-diene
CID 140578450
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(2E)-1,1-dimethoxy-3,7-dimethylocta-2,6-diene
CID 5352435
(14E,18E,22E)-2,6,10,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-12-ol
CID 88794076
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;2-methyloxaziridine
CID 20839770
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859
2,6,10-trimethyl-13-(4,8,12-trimethyltrideca-3,7,11-trienoxy)trideca-2,6,10-triene
CID 174355768
1-imidazol-1-ylpropane-1,2-dithione
CID 87350552
(7Z)-8,12-dimethyltrideca-7,11-diene-2,6-diol
CID 170337767

Frequently Asked Questions

What is the IUPAC name of O-[(1R,2E,6E)-3,7,11-trimethyl-1-trimethylsilyldodeca-2,6,10-trienyl] imidazole-1-carbothioate?
The IUPAC name of O-[(1R,2E,6E)-3,7,11-trimethyl-1-trimethylsilyldodeca-2,6,10-trienyl] imidazole-1-carbothioate (CID 166441512) is O-[(1R,2E,6E)-3,7,11-trimethyl-1-trimethylsilyldodeca-2,6,10-trienyl] imidazole-1-carbothioate.
What is the SMILES notation for O-[(1R,2E,6E)-3,7,11-trimethyl-1-trimethylsilyldodeca-2,6,10-trienyl] imidazole-1-carbothioate?
The canonical SMILES for O-[(1R,2E,6E)-3,7,11-trimethyl-1-trimethylsilyldodeca-2,6,10-trienyl] imidazole-1-carbothioate is CC(C)=CCC/C(C)=C/CC/C(C)=C/[C@H](OC(=S)n1ccnc1)[Si](C)(C)C.
What is the InChIKey of O-[(1R,2E,6E)-3,7,11-trimethyl-1-trimethylsilyldodeca-2,6,10-trienyl] imidazole-1-carbothioate?
The InChIKey is HPILVAFODRQOPM-MAGVHMQSSA-N. The full InChI is InChI=1S/C22H36N2OSSi/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-21(27(5,6)7)25-22(26)24-15-14-23-17-24/h10,12,14-17,21H,8-9,11,13H2,1-7H3/b19-12+,20-16+/t21-/m1/s1.
What are the key properties of O-[(1R,2E,6E)-3,7,11-trimethyl-1-trimethylsilyldodeca-2,6,10-trienyl] imidazole-1-carbothioate?
O-[(1R,2E,6E)-3,7,11-trimethyl-1-trimethylsilyldodeca-2,6,10-trienyl] imidazole-1-carbothioate has a molecular weight of 404.70 g/mol, XLogP of 6.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(1R,2E,6E)-3,7,11-trimethyl-1-trimethylsilyldodeca-2,6,10-trienyl] imidazole-1-carbothioate is sourced from PubChem (CID 166441512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).