2,4-dichloro-6-[[(2S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]phenol

C22H24Cl4O2S2 — CID 71261297

IUPAC2,4-dichloro-6-[[(2S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CSC1CCCCCC[C@@H]1SCc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C22H24Cl4O2S2/c23-15-7-13(21(27)17(25)9-15)11-29-19-5-3-1-2-4-6-20(19)30-12-14-8-16(24)10-18(26)22(14)28/h7-10,19-20,27-28H,1-6,11-12H2/t19-,20?/m0/s1
InChIKeyBYMNLTWLQHFJCB-XJDOXCRVSA-N
MW526.38 g/mol
LogP8.97
Rot. Bonds6

About 2,4-dichloro-6-[[(2S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]phenol

2,4-dichloro-6-[[(2S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]phenol (PubChem CID 71261297) has the molecular formula C22H24Cl4O2S2 and a molecular weight of 526.38 g/mol. Its IUPAC name is 2,4-dichloro-6-[[(2S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[[(2S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]phenol
PubChem CID71261297
Molecular FormulaC22H24Cl4O2S2
Molecular Weight526.38 g/mol
Exact Mass524.00
IUPAC Name2,4-dichloro-6-[[(2S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CSC1CCCCCC[C@@H]1SCc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C22H24Cl4O2S2/c23-15-7-13(21(27)17(25)9-15)11-29-19-5-3-1-2-4-6-20(19)30-12-14-8-16(24)10-18(26)22(14)28/h7-10,19-20,27-28H,1-6,11-12H2/t19-,20?/m0/s1
InChIKeyBYMNLTWLQHFJCB-XJDOXCRVSA-N
XLogP8.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.38
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[[(2S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]phenol?
The IUPAC name of 2,4-dichloro-6-[[(2S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]phenol (CID 71261297) is 2,4-dichloro-6-[[(2S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[[(2S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[[(2S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]phenol is Oc1c(Cl)cc(Cl)cc1CSC1CCCCCC[C@@H]1SCc1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 2,4-dichloro-6-[[(2S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]phenol?
The InChIKey is BYMNLTWLQHFJCB-XJDOXCRVSA-N. The full InChI is InChI=1S/C22H24Cl4O2S2/c23-15-7-13(21(27)17(25)9-15)11-29-19-5-3-1-2-4-6-20(19)30-12-14-8-16(24)10-18(26)22(14)28/h7-10,19-20,27-28H,1-6,11-12H2/t19-,20?/m0/s1.
What are the key properties of 2,4-dichloro-6-[[(2S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]phenol?
2,4-dichloro-6-[[(2S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]phenol has a molecular weight of 526.38 g/mol, XLogP of 8.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[[(2S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]phenol is sourced from PubChem (CID 71261297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).