buta-1,3-diene;1,3,5-tricyclohexyl-2-[difluoro(hydroxysulfanyl)methyl]sulfanyloxybenzene

C29H42F2O2S2 — CID 144554433

IUPACbuta-1,3-diene;1,3,5-tricyclohexyl-2-[difluoro(hydroxysulfanyl)methyl]sulfanyloxybenzene
SMILESC=CC=C.OSC(F)(F)SOc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C25H36F2O2S2.C4H6/c26-25(27,30-28)31-29-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-3-4-2/h16-20,28H,1-15H2;3-4H,1-2H2
InChIKeyBXJJXQQLNKZLNN-UHFFFAOYSA-N
MW524.78 g/mol
LogP10.97
Rot. Bonds8

About buta-1,3-diene;1,3,5-tricyclohexyl-2-[difluoro(hydroxysulfanyl)methyl]sulfanyloxybenzene

buta-1,3-diene;1,3,5-tricyclohexyl-2-[difluoro(hydroxysulfanyl)methyl]sulfanyloxybenzene (PubChem CID 144554433) has the molecular formula C29H42F2O2S2 and a molecular weight of 524.78 g/mol. Its IUPAC name is buta-1,3-diene;1,3,5-tricyclohexyl-2-[difluoro(hydroxysulfanyl)methyl]sulfanyloxybenzene.

Molecular Properties

Compound Namebuta-1,3-diene;1,3,5-tricyclohexyl-2-[difluoro(hydroxysulfanyl)methyl]sulfanyloxybenzene
PubChem CID144554433
Molecular FormulaC29H42F2O2S2
Molecular Weight524.78 g/mol
Exact Mass524.26
IUPAC Namebuta-1,3-diene;1,3,5-tricyclohexyl-2-[difluoro(hydroxysulfanyl)methyl]sulfanyloxybenzene
SMILESC=CC=C.OSC(F)(F)SOc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C25H36F2O2S2.C4H6/c26-25(27,30-28)31-29-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-3-4-2/h16-20,28H,1-15H2;3-4H,1-2H2
InChIKeyBXJJXQQLNKZLNN-UHFFFAOYSA-N
XLogP10.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.78
LogP ≤ 510.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3,5-tricyclohexyl-2-[1,1,2,3,3-pentafluoro-3-(methylsulfanylamino)sulfanyl-2-phosphanylpropyl]sulfanyloxybenzene
CID 167045064
1,3,5-tricyclohexyl-2-methoxybenzene
CID 123898644
1,3,5-tricyclohexyl-2-methylperoxybenzene
CID 145144196
chloro-bis(2,4,6-tricyclohexylphenyl)phosphane
CID 102375057
ethane;hydrogen peroxide;2,4,6-tricyclohexylphenol
CID 145222874
2-amino-4,6-dicyclohexylphenol
CID 139812455
1,4-dicyclohexyl-2,3-dihydroperoxybenzene
CID 21162802
(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylamino)propane-1-sulfonate
CID 121355107
2-benzylperoxy-1,3,5-tricyclohexylbenzene;formaldehyde
CID 144725017
1,3,5-tricyclopentylbenzene
CID 611596
2-amino-4,6-dicyclohexylphenol;hydrochloride
CID 139812454
1,5-dicyclohexyl-2-[fluoro(hydroxysulfanyl)methyl]sulfanyloxy-3-hexan-3-ylbenzene
CID 144690751

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;1,3,5-tricyclohexyl-2-[difluoro(hydroxysulfanyl)methyl]sulfanyloxybenzene?
The IUPAC name of buta-1,3-diene;1,3,5-tricyclohexyl-2-[difluoro(hydroxysulfanyl)methyl]sulfanyloxybenzene (CID 144554433) is buta-1,3-diene;1,3,5-tricyclohexyl-2-[difluoro(hydroxysulfanyl)methyl]sulfanyloxybenzene.
What is the SMILES notation for buta-1,3-diene;1,3,5-tricyclohexyl-2-[difluoro(hydroxysulfanyl)methyl]sulfanyloxybenzene?
The canonical SMILES for buta-1,3-diene;1,3,5-tricyclohexyl-2-[difluoro(hydroxysulfanyl)methyl]sulfanyloxybenzene is C=CC=C.OSC(F)(F)SOc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of buta-1,3-diene;1,3,5-tricyclohexyl-2-[difluoro(hydroxysulfanyl)methyl]sulfanyloxybenzene?
The InChIKey is BXJJXQQLNKZLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F2O2S2.C4H6/c26-25(27,30-28)31-29-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-3-4-2/h16-20,28H,1-15H2;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;1,3,5-tricyclohexyl-2-[difluoro(hydroxysulfanyl)methyl]sulfanyloxybenzene?
buta-1,3-diene;1,3,5-tricyclohexyl-2-[difluoro(hydroxysulfanyl)methyl]sulfanyloxybenzene has a molecular weight of 524.78 g/mol, XLogP of 10.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;1,3,5-tricyclohexyl-2-[difluoro(hydroxysulfanyl)methyl]sulfanyloxybenzene is sourced from PubChem (CID 144554433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).