1,5-dicyclohexyl-2-[fluoro(hydroxysulfanyl)methyl]sulfanyloxy-3-hexan-3-ylbenzene

C25H39FO2S2 — CID 144690751

IUPAC1,5-dicyclohexyl-2-[fluoro(hydroxysulfanyl)methyl]sulfanyloxy-3-hexan-3-ylbenzene
SMILESCCCC(CC)c1cc(C2CCCCC2)cc(C2CCCCC2)c1OSC(F)SO
InChIInChI=1S/C25H39FO2S2/c1-3-11-18(4-2)22-16-21(19-12-7-5-8-13-19)17-23(20-14-9-6-10-15-20)24(22)28-30-25(26)29-27/h16-20,25,27H,3-15H2,1-2H3
InChIKeyQFSODVZFHAKOOI-UHFFFAOYSA-N
MW454.72 g/mol
LogP9.56
Rot. Bonds10

About 1,5-dicyclohexyl-2-[fluoro(hydroxysulfanyl)methyl]sulfanyloxy-3-hexan-3-ylbenzene

1,5-dicyclohexyl-2-[fluoro(hydroxysulfanyl)methyl]sulfanyloxy-3-hexan-3-ylbenzene (PubChem CID 144690751) has the molecular formula C25H39FO2S2 and a molecular weight of 454.72 g/mol. Its IUPAC name is 1,5-dicyclohexyl-2-[fluoro(hydroxysulfanyl)methyl]sulfanyloxy-3-hexan-3-ylbenzene.

Molecular Properties

Compound Name1,5-dicyclohexyl-2-[fluoro(hydroxysulfanyl)methyl]sulfanyloxy-3-hexan-3-ylbenzene
PubChem CID144690751
Molecular FormulaC25H39FO2S2
Molecular Weight454.72 g/mol
Exact Mass454.24
IUPAC Name1,5-dicyclohexyl-2-[fluoro(hydroxysulfanyl)methyl]sulfanyloxy-3-hexan-3-ylbenzene
SMILESCCCC(CC)c1cc(C2CCCCC2)cc(C2CCCCC2)c1OSC(F)SO
InChIInChI=1S/C25H39FO2S2/c1-3-11-18(4-2)22-16-21(19-12-7-5-8-13-19)17-23(20-14-9-6-10-15-20)24(22)28-30-25(26)29-27/h16-20,25,27H,3-15H2,1-2H3
InChIKeyQFSODVZFHAKOOI-UHFFFAOYSA-N
XLogP9.56
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.72
LogP ≤ 59.56
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': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,5-dicyclohexyl-3-hexan-3-yl-2-hydroxysulfanylbenzene
CID 144560957
2,4-dicyclohexyl-6-hexan-3-ylphenol;ethane;tris(1-fluoro-4-methylbenzene);hydrogen peroxide;methanol
CID 144690610
5-cyclohexyl-1,3-di(heptan-3-yl)-2-methylbenzene
CID 123832552
1-cyclohexyl-3-hexan-3-yl-5-methylbenzene
CID 143194655
1,3,5-tricyclohexyl-2-methoxybenzene
CID 123898644
1,3,5-tricyclohexyl-2-methylperoxybenzene
CID 145144196
buta-1,3-diene;1,3,5-tricyclohexyl-2-[difluoro(hydroxysulfanyl)methyl]sulfanyloxybenzene
CID 144554433
1,3,5-tricyclohexyl-2-[1,1,2,3,3-pentafluoro-3-(methylsulfanylamino)sulfanyl-2-phosphanylpropyl]sulfanyloxybenzene
CID 167045064
ethane;hydrogen peroxide;2,4,6-tricyclohexylphenol
CID 145222874
2-cyclohexyl-4-[(5-heptan-3-yl-4-hydroxy-2-methylphenyl)-(2-hydroxyphenyl)methyl]-5-methylphenol
CID 145179128
butanoate;diphenyl-(2,4,6-tricyclohexylphenyl)sulfanium
CID 158568993
1-cyclohexyl-3,5-difluorobenzene;2-methylprop-1-ene;N-methyl-N-prop-1-en-2-ylheptan-4-amine
CID 142209377

Frequently Asked Questions

What is the IUPAC name of 1,5-dicyclohexyl-2-[fluoro(hydroxysulfanyl)methyl]sulfanyloxy-3-hexan-3-ylbenzene?
The IUPAC name of 1,5-dicyclohexyl-2-[fluoro(hydroxysulfanyl)methyl]sulfanyloxy-3-hexan-3-ylbenzene (CID 144690751) is 1,5-dicyclohexyl-2-[fluoro(hydroxysulfanyl)methyl]sulfanyloxy-3-hexan-3-ylbenzene.
What is the SMILES notation for 1,5-dicyclohexyl-2-[fluoro(hydroxysulfanyl)methyl]sulfanyloxy-3-hexan-3-ylbenzene?
The canonical SMILES for 1,5-dicyclohexyl-2-[fluoro(hydroxysulfanyl)methyl]sulfanyloxy-3-hexan-3-ylbenzene is CCCC(CC)c1cc(C2CCCCC2)cc(C2CCCCC2)c1OSC(F)SO.
What is the InChIKey of 1,5-dicyclohexyl-2-[fluoro(hydroxysulfanyl)methyl]sulfanyloxy-3-hexan-3-ylbenzene?
The InChIKey is QFSODVZFHAKOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39FO2S2/c1-3-11-18(4-2)22-16-21(19-12-7-5-8-13-19)17-23(20-14-9-6-10-15-20)24(22)28-30-25(26)29-27/h16-20,25,27H,3-15H2,1-2H3.
What are the key properties of 1,5-dicyclohexyl-2-[fluoro(hydroxysulfanyl)methyl]sulfanyloxy-3-hexan-3-ylbenzene?
1,5-dicyclohexyl-2-[fluoro(hydroxysulfanyl)methyl]sulfanyloxy-3-hexan-3-ylbenzene has a molecular weight of 454.72 g/mol, XLogP of 9.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dicyclohexyl-2-[fluoro(hydroxysulfanyl)methyl]sulfanyloxy-3-hexan-3-ylbenzene is sourced from PubChem (CID 144690751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).