4-[1,5-dithiaspiro[5.5]undecan-10-yl-(4-hydroxyphenyl)methyl]phenol

C22H26O2S2 — CID 122194122

IUPAC4-[1,5-dithiaspiro[5.5]undecan-10-yl-(4-hydroxyphenyl)methyl]phenol
SMILESOc1ccc(C(c2ccc(O)cc2)C2CCCC3(C2)SCCCS3)cc1
InChIInChI=1S/C22H26O2S2/c23-19-8-4-16(5-9-19)21(17-6-10-20(24)11-7-17)18-3-1-12-22(15-18)25-13-2-14-26-22/h4-11,18,21,23-24H,1-3,12-15H2
InChIKeyCLQHGPPNUOFPLP-UHFFFAOYSA-N
MW386.58 g/mol
LogP5.99
Rot. Bonds3

About 4-[1,5-dithiaspiro[5.5]undecan-10-yl-(4-hydroxyphenyl)methyl]phenol

4-[1,5-dithiaspiro[5.5]undecan-10-yl-(4-hydroxyphenyl)methyl]phenol (PubChem CID 122194122) has the molecular formula C22H26O2S2 and a molecular weight of 386.58 g/mol. Its IUPAC name is 4-[1,5-dithiaspiro[5.5]undecan-10-yl-(4-hydroxyphenyl)methyl]phenol.

Molecular Properties

Compound Name4-[1,5-dithiaspiro[5.5]undecan-10-yl-(4-hydroxyphenyl)methyl]phenol
PubChem CID122194122
Molecular FormulaC22H26O2S2
Molecular Weight386.58 g/mol
Exact Mass386.14
IUPAC Name4-[1,5-dithiaspiro[5.5]undecan-10-yl-(4-hydroxyphenyl)methyl]phenol
SMILESOc1ccc(C(c2ccc(O)cc2)C2CCCC3(C2)SCCCS3)cc1
InChIInChI=1S/C22H26O2S2/c23-19-8-4-16(5-9-19)21(17-6-10-20(24)11-7-17)18-3-1-12-22(15-18)25-13-2-14-26-22/h4-11,18,21,23-24H,1-3,12-15H2
InChIKeyCLQHGPPNUOFPLP-UHFFFAOYSA-N
XLogP5.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,4',4''-Methylidynetrisphenol
CID 69047
Bis-(4-hydroxyphenyl)cyclohexylmethane
CID 12627540
Bis(4-Hydroxybenzyl)Sulfide
CID 23651847
3-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfanyltetradec-3-en-3-yl]phenol
CID 11225434
4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfanyltetradec-3-en-3-yl]phenol
CID 11397531
4-[1-(2-Aminoethylsulfanyl)-1,2-diphenylethyl]phenol
CID 66572344
phenyl (1S,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxo-7lambda4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 70696334
Benzylsulfanyl-[2-(3-hydroxyphenyl)ethylsulfanyl]methanone
CID 162663853
Benzylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone
CID 162671242
2-[4,6-Bis(2-hydroxyphenyl)-1,3,5-trithian-2-yl]phenol
CID 222490
3-[(E)-3-(4-hydroxyphenyl)-14-pentylsulfanyltetradec-3-en-4-yl]phenol
CID 11340651
4-[(2R,3S)-1-[3-(dimethylamino)propylsulfanyl]-2-(4-hydroxyphenyl)pentan-3-yl]phenol
CID 44380375

Frequently Asked Questions

What is the IUPAC name of 4-[1,5-dithiaspiro[5.5]undecan-10-yl-(4-hydroxyphenyl)methyl]phenol?
The IUPAC name of 4-[1,5-dithiaspiro[5.5]undecan-10-yl-(4-hydroxyphenyl)methyl]phenol (CID 122194122) is 4-[1,5-dithiaspiro[5.5]undecan-10-yl-(4-hydroxyphenyl)methyl]phenol.
What is the SMILES notation for 4-[1,5-dithiaspiro[5.5]undecan-10-yl-(4-hydroxyphenyl)methyl]phenol?
The canonical SMILES for 4-[1,5-dithiaspiro[5.5]undecan-10-yl-(4-hydroxyphenyl)methyl]phenol is Oc1ccc(C(c2ccc(O)cc2)C2CCCC3(C2)SCCCS3)cc1.
What is the InChIKey of 4-[1,5-dithiaspiro[5.5]undecan-10-yl-(4-hydroxyphenyl)methyl]phenol?
The InChIKey is CLQHGPPNUOFPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2S2/c23-19-8-4-16(5-9-19)21(17-6-10-20(24)11-7-17)18-3-1-12-22(15-18)25-13-2-14-26-22/h4-11,18,21,23-24H,1-3,12-15H2.
What are the key properties of 4-[1,5-dithiaspiro[5.5]undecan-10-yl-(4-hydroxyphenyl)methyl]phenol?
4-[1,5-dithiaspiro[5.5]undecan-10-yl-(4-hydroxyphenyl)methyl]phenol has a molecular weight of 386.58 g/mol, XLogP of 5.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,5-dithiaspiro[5.5]undecan-10-yl-(4-hydroxyphenyl)methyl]phenol is sourced from PubChem (CID 122194122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).