[(1Z)-3-[(1S,2R)-2-phenylcyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene

C22H24OS — CID 102426504

IUPAC[(1Z)-3-[(1S,2R)-2-phenylcyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene
SMILESC=C(/C=C\Sc1ccccc1)O[C@H]1CCCC[C@@H]1c1ccccc1
InChIInChI=1S/C22H24OS/c1-18(16-17-24-20-12-6-3-7-13-20)23-22-15-9-8-14-21(22)19-10-4-2-5-11-19/h2-7,10-13,16-17,21-22H,1,8-9,14-15H2/b17-16-/t21-,22+/m1/s1
InChIKeyFSQFEDUUIOIVHR-AXDGSGEPSA-N
MW336.50 g/mol
LogP6.55
Rot. Bonds6

About [(1Z)-3-[(1S,2R)-2-phenylcyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene

[(1Z)-3-[(1S,2R)-2-phenylcyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene (PubChem CID 102426504) has the molecular formula C22H24OS and a molecular weight of 336.50 g/mol. Its IUPAC name is [(1Z)-3-[(1S,2R)-2-phenylcyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene.

Molecular Properties

Compound Name[(1Z)-3-[(1S,2R)-2-phenylcyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene
PubChem CID102426504
Molecular FormulaC22H24OS
Molecular Weight336.50 g/mol
Exact Mass336.15
IUPAC Name[(1Z)-3-[(1S,2R)-2-phenylcyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene
SMILESC=C(/C=C\Sc1ccccc1)O[C@H]1CCCC[C@@H]1c1ccccc1
InChIInChI=1S/C22H24OS/c1-18(16-17-24-20-12-6-3-7-13-20)23-22-15-9-8-14-21(22)19-10-4-2-5-11-19/h2-7,10-13,16-17,21-22H,1,8-9,14-15H2/b17-16-/t21-,22+/m1/s1
InChIKeyFSQFEDUUIOIVHR-AXDGSGEPSA-N
XLogP6.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.50
LogP ≤ 56.55
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

[(1R,2S)-2-buta-1,3-dien-2-yloxycyclohexyl]benzene
CID 102426491
(2-phenylcyclohexyl) 2-oxoacetate
CID 13498606
[(1R,2S)-2-phenylcyclohexyl] carbonochloridate
CID 15691294
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
[(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate
CID 134883244
[(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate
CID 2755291
(2-phenylcyclohexyl) 3-phenylprop-2-ynoate
CID 15189887
[(1S,2R)-2-prop-2-enoxycyclohexyl]benzene
CID 11264404
(2-phenylcyclohexyl) formate
CID 87286934
[(1R,2R)-2-phenylcyclohexyl] [(1S,2R)-2-phenylcyclohexyl] [(1S,2S)-2-phenylcyclohexyl] borate
CID 125124690
[(1R,2S)-2-(4-phenylphenyl)cyclohexyl] 2-phenylsulfanylacetate
CID 102062862
(2-phenylcyclohexyl) (2R)-2-hydroxy-4-phenylbut-3-enoate
CID 139636652

Frequently Asked Questions

What is the IUPAC name of [(1Z)-3-[(1S,2R)-2-phenylcyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene?
The IUPAC name of [(1Z)-3-[(1S,2R)-2-phenylcyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene (CID 102426504) is [(1Z)-3-[(1S,2R)-2-phenylcyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene.
What is the SMILES notation for [(1Z)-3-[(1S,2R)-2-phenylcyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene?
The canonical SMILES for [(1Z)-3-[(1S,2R)-2-phenylcyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene is C=C(/C=C\Sc1ccccc1)O[C@H]1CCCC[C@@H]1c1ccccc1.
What is the InChIKey of [(1Z)-3-[(1S,2R)-2-phenylcyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene?
The InChIKey is FSQFEDUUIOIVHR-AXDGSGEPSA-N. The full InChI is InChI=1S/C22H24OS/c1-18(16-17-24-20-12-6-3-7-13-20)23-22-15-9-8-14-21(22)19-10-4-2-5-11-19/h2-7,10-13,16-17,21-22H,1,8-9,14-15H2/b17-16-/t21-,22+/m1/s1.
What are the key properties of [(1Z)-3-[(1S,2R)-2-phenylcyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene?
[(1Z)-3-[(1S,2R)-2-phenylcyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene has a molecular weight of 336.50 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-3-[(1S,2R)-2-phenylcyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene is sourced from PubChem (CID 102426504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).