[(1E,3E)-2-methyl-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene

C27H34OS — CID 10525416

IUPAC[(1E,3E)-2-methyl-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene
SMILESCC(/C=C/O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1)=C\Sc1ccccc1
InChIInChI=1S/C27H34OS/c1-21-15-16-25(27(3,4)23-11-7-5-8-12-23)26(19-21)28-18-17-22(2)20-29-24-13-9-6-10-14-24/h5-14,17-18,20-21,25-26H,15-16,19H2,1-4H3/b18-17+,22-20+/t21-,25-,26-/m1/s1
InChIKeyDXRBQWCKQRDBHT-ZAZOZCEKSA-N
MW406.64 g/mol
LogP8.00
Rot. Bonds7

About [(1E,3E)-2-methyl-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene

[(1E,3E)-2-methyl-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene (PubChem CID 10525416) has the molecular formula C27H34OS and a molecular weight of 406.64 g/mol. Its IUPAC name is [(1E,3E)-2-methyl-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene.

Molecular Properties

Compound Name[(1E,3E)-2-methyl-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene
PubChem CID10525416
Molecular FormulaC27H34OS
Molecular Weight406.64 g/mol
Exact Mass406.23
IUPAC Name[(1E,3E)-2-methyl-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene
SMILESCC(/C=C/O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1)=C\Sc1ccccc1
InChIInChI=1S/C27H34OS/c1-21-15-16-25(27(3,4)23-11-7-5-8-12-23)26(19-21)28-18-17-22(2)20-29-24-13-9-6-10-14-24/h5-14,17-18,20-21,25-26H,15-16,19H2,1-4H3/b18-17+,22-20+/t21-,25-,26-/m1/s1
InChIKeyDXRBQWCKQRDBHT-ZAZOZCEKSA-N
XLogP8.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.64
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium
CID 10993891
O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-phenylethylsulfanylmethanethioate
CID 12281203
(2-Benzyl-4-methoxy-1-phenylsulfanylbutyl)sulfanylbenzene
CID 86034056
(8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium
CID 135011006
[(1R,2R,4S)-2-cyclohexyloxy-4-(2-phenylethyl)cyclobutyl]sulfanylbenzene
CID 138972854
4,4,7-Trimethyl-3-(phenylmethyl)-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium
CID 176428063
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoro-2-phenylsulfanylacetate
CID 101925229
[(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethylsulfanylbenzene
CID 177496595
(3R,4R)-5,6-ditert-butyl-2,2,3-trimethyl-4-phenylsulfanyloxane
CID 59205481
Tert-butyl-[4,4-di(propan-2-yl)cyclohexyl]oxy-diphenyl-lambda4-sulfane
CID 140632986
(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyl-7-(phenylsulfanylmethoxy)tricyclo[9.3.1.03,8]pentadecane
CID 141579515
(1S,5R,7S,8R,10S)-5-ethoxy-7,8,12,15,15-pentamethyl-9-methylidene-10-phenylsulfanyltricyclo[9.3.1.03,8]pentadec-11-ene
CID 141941875

Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-2-methyl-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene?
The IUPAC name of [(1E,3E)-2-methyl-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene (CID 10525416) is [(1E,3E)-2-methyl-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene.
What is the SMILES notation for [(1E,3E)-2-methyl-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene?
The canonical SMILES for [(1E,3E)-2-methyl-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene is CC(/C=C/O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1)=C\Sc1ccccc1.
What is the InChIKey of [(1E,3E)-2-methyl-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene?
The InChIKey is DXRBQWCKQRDBHT-ZAZOZCEKSA-N. The full InChI is InChI=1S/C27H34OS/c1-21-15-16-25(27(3,4)23-11-7-5-8-12-23)26(19-21)28-18-17-22(2)20-29-24-13-9-6-10-14-24/h5-14,17-18,20-21,25-26H,15-16,19H2,1-4H3/b18-17+,22-20+/t21-,25-,26-/m1/s1.
What are the key properties of [(1E,3E)-2-methyl-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene?
[(1E,3E)-2-methyl-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene has a molecular weight of 406.64 g/mol, XLogP of 8.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-2-methyl-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene is sourced from PubChem (CID 10525416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).